4-(1H-imidazol-1-ylmethyl)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-ol

• ChemBase编号: 427464
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: Cc1nc(N2CCC(CC2)(O)Cn2cncc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N6O/c1-14-21-16-3-7-19-6-2-15(16)17(22-14)24-9-4-18(25,5-10-24)12-23-11-8-20-13-23/h8,11,13,19,25H,2-7,9-10,12H2,1H3
• InChIKey: AXZSREVIMIWLKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7272913
• LogD (pH = 7.4): -1.9182783
• Log P: 0.28033748
• 摩尔折射率: 98.378 cm^3
• 极化性: 36.724728 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: -1.4
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 3