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

• ChemBase编号: 576191
• 分子式: C16H15N5O2S2
• 平均质量: 373.4526
• 单一同位素质量: 373.06671675
• SMILES: n1nc(c(s1)CNC(=O)c1c(nc(nc1)CSc1ccccc1)O)C
• Canonical SMILES: O=C(c1cnc(nc1O)CSc1ccccc1)NCc1snnc1C
• InChI: InChI=1S/C16H15N5O2S2/c1-10-13(25-21-20-10)8-18-15(22)12-7-17-14(19-16(12)23)9-24-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,18,22)(H,17,19,23)
• InChIKey: SWZVWQSTKMHWMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.607257
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9829051
• LogD (pH = 7.4): 2.9826486
• Log P: 2.9829097
• 摩尔折射率: 99.3078 cm^3
• 极化性: 36.657696 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.25
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6