1-{4-hydroxy-2-[(phenylsulfanyl)methyl]pyrimidine-5-carbonyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 591273
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: C(=O)(N1C(C(=O)NC)CCC1)c1c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: CNC(=O)C1CCCN1C(=O)c1cnc(nc1O)CSc1ccccc1
• InChI: InChI=1S/C18H20N4O3S/c1-19-17(24)14-8-5-9-22(14)18(25)13-10-20-15(21-16(13)23)11-26-12-6-3-2-4-7-12/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H,19,24)(H,20,21,23)
• InChIKey: CPHURYYLUXLFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-2-[(phenylsulfanyl)methyl]pyrimidine-5-carbonyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: 1-{4-hydroxy-2-[(phenylsulfanyl)methyl]pyrimidine-5-carbonyl}-N-methylpyrrolidine-2-carboxamide
• 别名: 1-({4-hydroxy-2-[(phenylthio)methyl]pyrimidin-5-yl}carbonyl)-N-methylprolinamide

理论计算性质

JChem

• Acid pKa: 10.607219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3157501
• LogD (pH = 7.4): 2.3154917
• Log P: 2.3157535
• 摩尔折射率: 101.0081 cm^3
• 极化性: 38.029774 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.87
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5