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

• ChemBase编号: 757062
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: Nc1nc(NCCc2cnn(c2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N7/c20-19-24-17-8-10-21-9-7-16(17)18(25-19)22-11-6-14-12-23-26(13-14)15-4-2-1-3-5-15/h1-5,12-13,21H,6-11H2,(H3,20,22,24,25)
• InChIKey: SPRQQZFEKBMCDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(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-[2-(1-phenylpyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[2-(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: 17.600618
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7212127
• LogD (pH = 7.4): -0.1976222
• Log P: 1.9825059
• 摩尔折射率: 106.3401 cm^3
• 极化性: 39.098785 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: 2.23
• LOG S: -2.64
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 5