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

• ChemBase编号: 687052
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C)c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)CSc1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C18H19N5O2S/c1-22-9-8-19-16(22)11-23(2)18(25)14-10-20-15(21-17(14)24)12-26-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,20,21,24)
• InChIKey: BJOVFWOLCQHFRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.614971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1986628
• LogD (pH = 7.4): 2.7514367
• Log P: 2.7700021
• 摩尔折射率: 102.7094 cm^3
• 极化性: 38.3319 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.44
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6