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

• ChemBase编号: 627215
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: Nc1nc(NC(c2ccccc2)Cn2cccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N7/c20-19-24-16-8-11-21-10-7-15(16)18(25-19)23-17(13-26-12-4-9-22-26)14-5-2-1-3-6-14/h1-6,9,12,17,21H,7-8,10-11,13H2,(H3,20,23,24,25)
• InChIKey: FWUOUYUBKYYLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[1-phenyl-2-(pyrazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[1-phenyl-2-(1H-pyrazol-1-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: 17.313215
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7569098
• LogD (pH = 7.4): -0.27855965
• Log P: 1.8973743
• 摩尔折射率: 115.886 cm^3
• 极化性: 38.416492 Å^3
• 极化表面积: 93.68 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: 4
• 质子供体: 3
• Log P: 1.81
• LOG S: -2.29
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 5