N2-cyclopropyl-N4-[2-(6-methylpyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 581412
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1c(nc2c(c1NCCc1nc(ccc1)C)CCNCC2)NC1CC1
• Canonical SMILES: Cc1cccc(n1)CCNc1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C19H26N6/c1-13-3-2-4-14(22-13)7-12-21-18-16-8-10-20-11-9-17(16)24-19(25-18)23-15-5-6-15/h2-4,15,20H,5-12H2,1H3,(H2,21,23,24,25)
• InChIKey: ZEMCBYIQSDUFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-N4-[2-(6-methylpyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-cyclopropyl-N4-[2-(6-methylpyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-cyclopropyl-N~4~-[2-(6-methylpyridin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.084665
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.661365
• LogD (pH = 7.4): -0.58684886
• Log P: 1.6074773
• 摩尔折射率: 102.5398 cm^3
• 极化性: 37.68239 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 3
• Log P: 0.61
• LOG S: 0.12
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6