4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 509227
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCc2cc(OC)ccc2)cn1)O
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C17H16N4O3S/c1-10-20-14(9-25-10)15-18-8-13(17(23)21-15)16(22)19-7-11-4-3-5-12(6-11)24-2/h3-6,8-9H,7H2,1-2H3,(H,19,22)(H,18,21,23)
• InChIKey: NNHVLMLNAHCCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(3-methoxybenzyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.589328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1172917
• LogD (pH = 7.4): 3.1170225
• Log P: 3.117295
• 摩尔折射率: 104.7558 cm^3
• 极化性: 35.811356 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.66
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5