N4-ethyl-N2-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 407384
• 分子式: C12H19N7
• 平均质量: 261.32616
• 单一同位素质量: 261.17019364
• SMILES: c1(n(cnn1)CCC)CNc1nc(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)NCc1nncn1CCC
• InChI: InChI=1S/C12H19N7/c1-3-7-19-9-16-18-11(19)8-15-12-14-6-5-10(17-12)13-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,13,14,15,17)
• InChIKey: IYTSGVZGBKYWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.5996
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.818577
• LogD (pH = 7.4): 0.2575383
• Log P: 0.44706753
• 摩尔折射率: 79.3979 cm^3
• 极化性: 27.330702 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.94
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 7