N4-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 587796
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2n2cncn2)c2c(n1)CCCC2
• InChI: InChI=1S/C17H19N7/c18-17-22-14-7-3-2-6-13(14)16(23-17)20-9-12-5-1-4-8-15(12)24-11-19-10-21-24/h1,4-5,8,10-11H,2-3,6-7,9H2,(H3,18,20,22,23)
• InChIKey: DNTFCSDNVCALRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.711699
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.69710964
• LogD (pH = 7.4): 2.0041268
• Log P: 2.4167733
• 摩尔折射率: 97.0828 cm^3
• 极化性: 34.920418 Å^3
• 极化表面积: 94.54 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: 2.98
• LOG S: -3.16
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 4