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

• ChemBase编号: 769226
• 分子式: C18H18N4O2S2
• 平均质量: 386.49112
• 单一同位素质量: 386.08711784
• SMILES: c1(C(=O)N(Cc2nc(cs2)C)C)c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1cnc(nc1O)CSc1ccccc1)C
• InChI: InChI=1S/C18H18N4O2S2/c1-12-10-26-16(20-12)9-22(2)18(24)14-8-19-15(21-17(14)23)11-25-13-6-4-3-5-7-13/h3-8,10H,9,11H2,1-2H3,(H,19,21,23)
• InChIKey: DNLGUELASVFYRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.615089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4750938
• LogD (pH = 7.4): 3.474986
• Log P: 3.475245
• 摩尔折射率: 104.6578 cm^3
• 极化性: 39.30636 Å^3
• 极化表面积: 79.21 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: 2.33
• LOG S: -4.01
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6