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

• ChemBase编号: 741691
• 分子式: C12H19N7
• 平均质量: 261.32616
• 单一同位素质量: 261.17019364
• SMILES: n1c(c(c(nc1N)CC)C)NCCCn1cnnc1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCCCn1cnnc1
• InChI: InChI=1S/C12H19N7/c1-3-10-9(2)11(18-12(13)17-10)14-5-4-6-19-7-15-16-8-19/h7-8H,3-6H2,1-2H3,(H3,13,14,17,18)
• InChIKey: RCBDSTUTLFSAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-5-methyl-N4-[3-(4H-1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-5-methyl-N4-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine
• 别名: 6-ethyl-5-methyl-N~4~-[3-(4H-1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.806978
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4462279
• LogD (pH = 7.4): -0.17296888
• Log P: 0.3185936
• 摩尔折射率: 79.1577 cm^3
• 极化性: 27.182362 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: 1.36
• LOG S: -1.99
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6