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

• ChemBase编号: 677159
• 分子式: C13H19N5S2
• 平均质量: 309.45346
• 单一同位素质量: 309.10818763
• SMILES: n1c(c(c(nc1N)C)CC)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNc1nc(N)nc(c1CC)C
• InChI: InChI=1S/C13H19N5S2/c1-4-10-8(2)16-13(14)18-12(10)15-5-9-6-20-11(17-9)7-19-3/h6H,4-5,7H2,1-3H3,(H3,14,15,16,18)
• InChIKey: GNIBXCODKWXVQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.705303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46911818
• LogD (pH = 7.4): 1.7136617
• Log P: 2.2575686
• 摩尔折射率: 88.3294 cm^3
• 极化性: 32.156746 Å^3
• 极化表面积: 76.72 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: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -3.28
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6