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

• ChemBase编号: 760969
• 分子式: C13H19N5S
• 平均质量: 277.38846
• 单一同位素质量: 277.13611663
• SMILES: n1c(c(cnc1N)CC)NCc1sc(nc1C)CC
• Canonical SMILES: CCc1nc(c(s1)CNc1nc(N)ncc1CC)C
• InChI: InChI=1S/C13H19N5S/c1-4-9-6-16-13(14)18-12(9)15-7-10-8(3)17-11(5-2)19-10/h6H,4-5,7H2,1-3H3,(H3,14,15,16,18)
• InChIKey: QEWKCDMPTIIIKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.559313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1447068
• LogD (pH = 7.4): 2.2200553
• Log P: 2.3954973
• 摩尔折射率: 80.7824 cm^3
• 极化性: 29.005762 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.39
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5