2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 504712
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C14H19N5OS/c1-4-10-7-21-13(19-10)6-16-12(20)5-11-8(2)17-14(15)18-9(11)3/h7H,4-6H2,1-3H3,(H,16,20)(H2,15,17,18)
• InChIKey: RJQJTTHXLXDOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.090504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33385816
• LogD (pH = 7.4): 0.50250554
• Log P: 0.505156
• 摩尔折射率: 82.9446 cm^3
• 极化性: 30.950943 Å^3
• 极化表面积: 93.79 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: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.39
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5