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

• ChemBase编号: 717695
• 分子式: C13H19N5S
• 平均质量: 277.38846
• 单一同位素质量: 277.13611663
• SMILES: c1(nc(nc(c1CC)C)N)N(Cc1nc(sc1)C)C
• Canonical SMILES: CCc1c(C)nc(nc1N(Cc1csc(n1)C)C)N
• InChI: InChI=1S/C13H19N5S/c1-5-11-8(2)15-13(14)17-12(11)18(4)6-10-7-19-9(3)16-10/h7H,5-6H2,1-4H3,(H2,14,15,17)
• InChIKey: XABPRWBBSALUPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.739544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5178408
• LogD (pH = 7.4): 1.7955667
• Log P: 2.2792597
• 摩尔折射率: 80.084 cm^3
• 极化性: 29.009333 Å^3
• 极化表面积: 67.93 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.44
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4