(2S)-3-phenyl-2-{[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propanamide

• ChemBase编号: 768420
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H](Nc1nc(nc2c1CCNC2)c1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C21H22N6O/c22-19(28)17(12-14-4-2-1-3-5-14)25-21-16-8-11-24-13-18(16)26-20(27-21)15-6-9-23-10-7-15/h1-7,9-10,17,24H,8,11-13H2,(H2,22,28)(H,25,26,27)/t17-/m0/s1
• InChIKey: GMQLWVMLNBCFGS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-phenyl-2-{[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propanamide
• IUPAC传统名: (2S)-3-phenyl-2-{[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propanamide
• 别名: N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 15.099508
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.58451974
• LogD (pH = 7.4): 1.1734611
• Log P: 1.9694248
• 摩尔折射率: 119.5389 cm^3
• 极化性: 41.62318 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.54
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6