(3S,4S)-4-(dimethylamino)-1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 362238
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N(C)C)nc(nc2c1CCNCC2)c1cnccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)c1nc(nc2c1CCNCC2)c1cccnc1)C
• InChI: InChI=1S/C19H26N6O/c1-24(2)16-11-25(12-17(16)26)19-14-5-8-20-9-6-15(14)22-18(23-19)13-4-3-7-21-10-13/h3-4,7,10,16-17,20,26H,5-6,8-9,11-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: XVRXKQGEBGGEJQ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-(2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.169203
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.089994
• LogD (pH = 7.4): -2.124218
• Log P: 1.1556954
• 摩尔折射率: 113.1362 cm^3
• 极化性: 39.527164 Å^3

Provided by Chembridge

• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: -1.21
• LOG S: 0.26