Table 1.
Cmpd | Molecular formula | Number of atoms | MW | log P | HBD | HBA | MR (cm3 mol−1) | TPSA (Å2) | RBC |
---|---|---|---|---|---|---|---|---|---|
1 | C27H27ClN4O | 60 | 458.99 | 5.51 | 3 | 4 | 137.36 | 66.05 | 10 |
2 | C25H28Cl2N4O3 | 62 | 503.42 | 5.18 | 3 | 5 | 137.65 | 92.35 | 10 |
3 | C25H28BrClN4O3 | 62 | 547.88 | 5.34 | 3 | 5 | 140.47 | 92.35 | 10 |
4 | C29H32N4O2 | 67 | 468.60 | 5.16 | 3 | 5 | 143.44 | 75.28 | 11 |
5 | C27H33ClN4O4 | 69 | 513.04 | 4.83 | 3 | 6 | 143.73 | 101.58 | 11 |
6 | C27H33BrN4O4 | 69 | 557.49 | 5.00 | 3 | 6 | 146.54 | 101.58 | 11 |
7 | C27H24N4O | 56 | 420.52 | 4.73 | 3 | 3 | 128.78 | 69.81 | 6 |
8 | C25H25ClN4O3 | 58 | 464.95 | 4.40 | 3 | 4 | 129.07 | 96.11 | 6 |
9 | C25H25BrN4O3 | 58 | 509.40 | 4.57 | 3 | 4 | 131.89 | 96.11 | 6 |
10 | C27H28N4O | 60 | 424.55 | 4.90 | 3 | 4 | 132.55 | 66.05 | 10 |
11 | C20H22N4O | 47 | 334.423 | 2.88 | 3 | 4 | 102.45 | 80.04 | 7 |
12 | C20H20Cl2N4O | 47 | 403.310 | 4.09 | 3 | 4 | 112.06 | 80.04 | 7 |
13 | C20H20BrClN4O | 47 | 447.760 | 4.25 | 3 | 4 | 114.88 | 80.04 | 7 |
14 | C22H26N4O2 | 54 | 378.476 | 3.14 | 3 | 5 | 113.33 | 89.27 | 8 |
15 | C22H25ClN4O2 | 54 | 412.920 | 3.74 | 3 | 5 | 118.13 | 89.27 | 8 |
16 | C22H25BrN4O2 | 54 | 457.372 | 3.91 | 3 | 5 | 120.95 | 89.27 | 8 |
17 | C20H18N4O | 43 | 330.391 | 2.71 | 3 | 3 | 98.67 | 83.80 | 3 |
18 | C20H17ClN4O | 43 | 364.830 | 3.31 | 3 | 3 | 103.48 | 83.80 | 3 |
19 | C20H17BrN4 | 43 | 409.287 | 3.48 | 3 | 3 | 106.30 | 83.80 | 3 |
MW, molecular weight; log P, partition coefficient; HBD, H-bond donor; HBA, H-bond acceptor; MR, molecular refractivity; TPSA, topological polar surface area; RBC, rotatable bond counts