4-hydroxy-N-[2-(1H-imidazol-1-yl)propyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 335834
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(c(nc(nc1)CSc1ccccc1)O)C(=O)NCC(n1cncc1)C
• Canonical SMILES: O=C(c1cnc(nc1O)CSc1ccccc1)NCC(n1cncc1)C
• InChI: InChI=1S/C18H19N5O2S/c1-13(23-8-7-19-12-23)9-21-17(24)15-10-20-16(22-18(15)25)11-26-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,21,24)(H,20,22,25)
• InChIKey: FTRLHNGXBLUNCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.622765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1731174
• LogD (pH = 7.4): 2.7454278
• Log P: 2.8175473
• 摩尔折射率: 102.3809 cm^3
• 极化性: 38.412415 Å^3
• 极化表面积: 92.93 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: 1.84
• LOG S: -3.46
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7