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

• ChemBase编号: 668256
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nc2c(n1CC)cccc2)CCNc1c2c(ncn1)CCNCC2
• Canonical SMILES: CCn1c(CCNc2ncnc3c2CCNCC3)nc2c1cccc2
• InChI: InChI=1S/C19H24N6/c1-2-25-17-6-4-3-5-16(17)24-18(25)9-12-21-19-14-7-10-20-11-8-15(14)22-13-23-19/h3-6,13,20H,2,7-12H2,1H3,(H,21,22,23)
• InChIKey: JGGLOQBJUPVAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]-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): -1.756736
• LogD (pH = 7.4): -0.16168663
• Log P: 1.9350876
• 摩尔折射率: 101.1592 cm^3
• 极化性: 38.81252 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: 2.43
• LOG S: -2.72
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5