1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 379493
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Nc1nc(N2CCC(CC2)(O)c2cccnc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H24N6O/c19-17-22-15-4-9-20-8-3-14(15)16(23-17)24-10-5-18(25,6-11-24)13-2-1-7-21-12-13/h1-2,7,12,20,25H,3-6,8-11H2,(H2,19,22,23)
• InChIKey: LXCWIAUHHAOLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.785647
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.4160097
• LogD (pH = 7.4): -1.9052283
• Log P: 0.26744786
• 摩尔折射率: 98.9152 cm^3
• 极化性: 36.614582 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.38
• LOG S: -0.35
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 2