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

• ChemBase编号: 708440
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c12c(ncnc1CCNCC2)NCCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H22N4/c1-13-3-2-4-14(11-13)5-10-19-17-15-6-8-18-9-7-16(15)20-12-21-17/h2-4,11-12,18H,5-10H2,1H3,(H,19,20,21)
• InChIKey: GJJZIJJQHIKEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(3-methylphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(3-methylphenyl)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: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6243064
• LogD (pH = 7.4): 0.47648534
• Log P: 2.5602489
• 摩尔折射率: 88.3732 cm^3
• 极化性: 32.65704 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -2.54
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4