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

• ChemBase编号: 419344
• 分子式: C17H16N4O2S2
• 平均质量: 372.46454
• 单一同位素质量: 372.07146777
• SMILES: c1(c(nc(nc1)CSc1ccccc1)O)C(=O)NCCc1nccs1
• Canonical SMILES: O=C(c1cnc(nc1O)CSc1ccccc1)NCCc1nccs1
• InChI: InChI=1S/C17H16N4O2S2/c22-16(19-7-6-15-18-8-9-24-15)13-10-20-14(21-17(13)23)11-25-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H,19,22)(H,20,21,23)
• InChIKey: VUIOCJXQMSVWSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.623123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2293153
• LogD (pH = 7.4): 3.2294536
• Log P: 3.2297106
• 摩尔折射率: 99.869 cm^3
• 极化性: 37.553795 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.31
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7