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

• ChemBase编号: 609289
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c1(c(nc(nc1)COc1ccccc1)O)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)NCCc1cscn1
• InChI: InChI=1S/C17H16N4O3S/c22-16(18-7-6-12-10-25-11-20-12)14-8-19-15(21-17(14)23)9-24-13-4-2-1-3-5-13/h1-5,8,10-11H,6-7,9H2,(H,18,22)(H,19,21,23)
• InChIKey: DRNGQXHCVWCEPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.573077
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6827576
• LogD (pH = 7.4): 2.6828036
• Log P: 2.6830904
• 摩尔折射率: 93.5765 cm^3
• 极化性: 35.211964 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.88
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7