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

• ChemBase编号: 583763
• 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(c1cn(nc1)c1ccccc1)C
• Canonical SMILES: Nc1nc(NC(c2cnn(c2)c2ccccc2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N7/c1-13(14-11-22-26(12-14)15-5-3-2-4-6-15)23-18-16-7-9-21-10-8-17(16)24-19(20)25-18/h2-6,11-13,21H,7-10H2,1H3,(H3,20,23,24,25)
• InChIKey: IEGUXMTXGTZUCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[1-(1-phenylpyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[1-(1-phenyl-1H-pyrazol-4-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: 17.566122
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5543324
• LogD (pH = 7.4): -0.06633666
• Log P: 2.1104198
• 摩尔折射率: 106.0039 cm^3
• 极化性: 39.173435 Å^3
• 极化表面积: 93.68 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: 3
• Log P: 2.02
• LOG S: -2.46
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 4