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

• ChemBase编号: 724135
• 分子式: C13H19N5S
• 平均质量: 277.38846
• 单一同位素质量: 277.13611663
• SMILES: c1(nc(nc(c1C)CC)N)NC(c1nc(sc1)C)C
• Canonical SMILES: CCc1nc(N)nc(c1C)NC(c1csc(n1)C)C
• InChI: InChI=1S/C13H19N5S/c1-5-10-7(2)12(18-13(14)17-10)15-8(3)11-6-19-9(4)16-11/h6,8H,5H2,1-4H3,(H3,14,15,17,18)
• InChIKey: DOVZKMGOVLKNTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.612064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7293665
• LogD (pH = 7.4): 2.02532
• Log P: 2.4687254
• 摩尔折射率: 80.369 cm^3
• 极化性: 29.009651 Å^3
• 极化表面积: 76.72 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: 2
• Log P: 2.87
• LOG S: -3.33
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4