5-ethyl-N4-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 570626
• 分子式: C12H19N7
• 平均质量: 261.32616
• 单一同位素质量: 261.17019364
• SMILES: n1c(c(cnc1N)CC)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNc1nc(N)ncc1CC
• InChI: InChI=1S/C12H19N7/c1-3-5-19-8-16-18-10(19)7-14-11-9(4-2)6-15-12(13)17-11/h6,8H,3-5,7H2,1-2H3,(H3,13,14,15,17)
• InChIKey: ROOYAYSJTVZKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.216595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.49560866
• LogD (pH = 7.4): 0.5771845
• Log P: 0.74654555
• 摩尔折射率: 78.7981 cm^3
• 极化性: 27.255713 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -1.73
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6