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

• ChemBase编号: 709431
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: n1c(CC(=O)NCc2nc(cc(n2)C)C)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C13H16N4OS/c1-8-4-9(2)16-12(15-8)6-14-13(18)5-11-7-19-10(3)17-11/h4,7H,5-6H2,1-3H3,(H,14,18)
• InChIKey: IZZRAKHDNWEKQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5479965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90776885
• LogD (pH = 7.4): 0.90941733
• Log P: 0.90944123
• 摩尔折射率: 73.3322 cm^3
• 极化性: 27.96253 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.67
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4