2-methyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 448114
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1c(n(c2c1cccc2)C)CCCNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1nc(NCCCc2nc3c(n2C)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H26N6/c1-14-23-16-10-13-21-12-9-15(16)20(24-14)22-11-5-8-19-25-17-6-3-4-7-18(17)26(19)2/h3-4,6-7,21H,5,8-13H2,1-2H3,(H,22,23,24)
• InChIKey: ZSKKCKCEBUJVRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.418666
• LogD (pH = 7.4): 0.41353485
• Log P: 2.5628915
• 摩尔折射率: 105.79 cm^3
• 极化性: 40.57913 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.9
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5