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

• ChemBase编号: 577442
• 分子式: C12H19N7S
• 平均质量: 293.39116
• 单一同位素质量: 293.14226464
• SMILES: n1c(c(c(nc1N)C)CC)NCCSc1n(cnn1)C
• Canonical SMILES: CCc1c(NCCSc2nncn2C)nc(nc1C)N
• InChI: InChI=1S/C12H19N7S/c1-4-9-8(2)16-11(13)17-10(9)14-5-6-20-12-18-15-7-19(12)3/h7H,4-6H2,1-3H3,(H3,13,14,16,17)
• InChIKey: UJWZXAXRKLTNDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.765985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7458558
• LogD (pH = 7.4): 0.47957277
• Log P: 1.0554484
• 摩尔折射率: 86.7018 cm^3
• 极化性: 30.258467 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: 2.31
• LOG S: -2.78
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6