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

• ChemBase编号: 486207
• 分子式: C12H19N7
• 平均质量: 261.32616
• 单一同位素质量: 261.17019364
• SMILES: c1(nc(nc(c1CC)C)N)NC(c1nc([nH]n1)C)C
• Canonical SMILES: CCc1c(nc(nc1C)N)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C12H19N7/c1-5-9-6(2)15-12(13)17-11(9)14-7(3)10-16-8(4)18-19-10/h7H,5H2,1-4H3,(H,16,18,19)(H3,13,14,15,17)
• InChIKey: NRBHYGWGYCMJEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.051147
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.011440937
• LogD (pH = 7.4): 1.2155135
• Log P: 1.5039853
• 摩尔折射率: 78.0291 cm^3
• 极化性: 27.172495 Å^3
• 极化表面积: 105.4 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: 3
• Log P: 1.46
• LOG S: -1.72
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4