4-hydroxy-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 472054
• 分子式: C15H15N5O2S2
• 平均质量: 361.4419
• 单一同位素质量: 361.06671675
• SMILES: n1c(c(C(=O)NCc2n(c(nc2)SC)C)cnc1c1sccc1)O
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C15H15N5O2S2/c1-20-9(7-18-15(20)23-2)6-17-13(21)10-8-16-12(19-14(10)22)11-4-3-5-24-11/h3-5,7-8H,6H2,1-2H3,(H,17,21)(H,16,19,22)
• InChIKey: AYRQDAOMBSQYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.671278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9775307
• LogD (pH = 7.4): 3.0727775
• Log P: 3.0744102
• 摩尔折射率: 105.8666 cm^3
• 极化性: 35.904945 Å^3
• 极化表面积: 92.93 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: 1.85
• LOG S: -3.42
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5