N4-methyl-N4-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 844799
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: Nc1nc(N(Cc2ccccc2n2cccn2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N7/c1-25(13-14-5-2-3-6-17(14)26-12-4-9-22-26)18-15-7-10-21-11-8-16(15)23-19(20)24-18/h2-6,9,12,21H,7-8,10-11,13H2,1H3,(H2,20,23,24)
• InChIKey: RPMJULCWORSRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-methyl-N4-{[2-(pyrazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-methyl-N~4~-[2-(1H-pyrazol-1-yl)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.576056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2935208
• LogD (pH = 7.4): 0.15767495
• Log P: 2.3291104
• 摩尔折射率: 105.8199 cm^3
• 极化性: 39.174206 Å^3
• 极化表面积: 84.89 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: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.51
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4