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

• ChemBase编号: 858723
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: n1c(nc2c(c1NCCC1N(CCC1)C)CCNCC2)c1ccncc1
• Canonical SMILES: CN1CCCC1CCNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C20H28N6/c1-26-14-2-3-16(26)6-13-23-20-17-7-11-22-12-8-18(17)24-19(25-20)15-4-9-21-10-5-15/h4-5,9-10,16,22H,2-3,6-8,11-14H2,1H3,(H,23,24,25)
• InChIKey: YVPCQUUWSKVOKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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): -4.9771132
• LogD (pH = 7.4): -2.326167
• Log P: 1.7627931
• 摩尔折射率: 117.3143 cm^3
• 极化性: 40.76135 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.36
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5