3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase编号: 634144
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1c(csc1C)CNC(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCc1csc(n1)C
• InChI: InChI=1S/C14H18N4O2S/c1-8-12(9(2)17-14(20)16-8)4-5-13(19)15-6-11-7-21-10(3)18-11/h7H,4-6H2,1-3H3,(H,15,19)(H,16,17,20)
• InChIKey: LPEUQAQWDRDKMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.341258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7735482
• LogD (pH = 7.4): 0.7745363
• Log P: 0.7745494
• 摩尔折射率: 80.1992 cm^3
• 极化性: 30.446756 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: -1.31
• LOG S: -1.63
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5