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

• ChemBase编号: 767994
• 分子式: C12H19N7
• 平均质量: 261.32616
• 单一同位素质量: 261.17019364
• SMILES: c1(ncnn1CCC)C(Nc1nc(ncc1C)N)C
• Canonical SMILES: CCCn1ncnc1C(Nc1nc(N)ncc1C)C
• InChI: InChI=1S/C12H19N7/c1-4-5-19-11(15-7-16-19)9(3)17-10-8(2)6-14-12(13)18-10/h6-7,9H,4-5H2,1-3H3,(H3,13,14,17,18)
• InChIKey: LZDVPGPRNDSULU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.921951
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.21579008
• LogD (pH = 7.4): 1.2902523
• Log P: 1.4673271
• 摩尔折射率: 88.7008 cm^3
• 极化性: 27.247478 Å^3
• 极化表面积: 94.54 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: 2
• Log P: 1.4
• LOG S: -1.67
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 5