N-[3-(1H-imidazol-1-yl)butyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 591308
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(nc2c(c1NCCC(n1cncc1)C)CCNCC2)c1ccncc1
• Canonical SMILES: CC(n1cncc1)CCNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C20H25N7/c1-15(27-13-12-23-14-27)2-11-24-20-17-5-9-22-10-6-18(17)25-19(26-20)16-3-7-21-8-4-16/h3-4,7-8,12-15,22H,2,5-6,9-11H2,1H3,(H,24,25,26)
• InChIKey: DVCDMAKGKWPFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)butyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[3-(imidazol-1-yl)butyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[3-(1H-imidazol-1-yl)butyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3628747
• LogD (pH = 7.4): -0.60389924
• Log P: 1.5811611
• 摩尔折射率: 118.4433 cm^3
• 极化性: 40.755547 Å^3
• 极化表面积: 80.55 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: 2
• Log P: 1.55
• LOG S: -2.16
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6