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

• ChemBase编号: 478534
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccccn1)CCc1c[nH]nc1
• InChI: InChI=1S/C19H23N7/c1-26(11-7-14-12-22-23-13-14)19-15-5-9-20-10-6-16(15)24-18(25-19)17-4-2-3-8-21-17/h2-4,8,12-13,20H,5-7,9-11H2,1H3,(H,22,23)
• InChIKey: ZNNLZIJMAAUROV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512665
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.686439
• LogD (pH = 7.4): 0.50681496
• Log P: 2.5932713
• 摩尔折射率: 114.1364 cm^3
• 极化性: 38.916992 Å^3
• 极化表面积: 82.62 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: 1.12
• LOG S: -1.7
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5