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

• ChemBase编号: 724038
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1c(c(C(=O)NCc2n(c(nc2)SC)C)cnc1c1ccccc1)O
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C17H17N5O2S/c1-22-12(9-20-17(22)25-2)8-19-15(23)13-10-18-14(21-16(13)24)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,19,23)(H,18,21,24)
• InChIKey: GATBMDBDRMMQPQ-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-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.787562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3379028
• LogD (pH = 7.4): 3.4332042
• Log P: 3.4347794
• 摩尔折射率: 108.9767 cm^3
• 极化性: 37.183617 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: 2.24
• LOG S: -3.7
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5