(2S)-2-phenyl-2-{[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol

• ChemBase编号: 716379
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)Nc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C21H23N5O/c27-14-19(15-4-2-1-3-5-15)25-21-17-8-12-23-13-9-18(17)24-20(26-21)16-6-10-22-11-7-16/h1-7,10-11,19,23,27H,8-9,12-14H2,(H,24,25,26)/t19-/m1/s1
• InChIKey: GFXAYNQOYKJTSF-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-phenyl-2-{[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC传统名: (2S)-2-phenyl-2-{[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• 别名: (2S)-2-phenyl-2-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.008448
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9479808
• LogD (pH = 7.4): 0.2372639
• Log P: 2.3476927
• 摩尔折射率: 117.7937 cm^3
• 极化性: 40.962013 Å^3
• 极化表面积: 82.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.59
• LOG S: -2.19
• 极化表面积: 82.96 Å^2
• 可自由旋转的化学键: 5