N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 321680
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c1(n(c(cn1)CNC(=O)c1cnc(nc1)c1cnccc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C16H16N6OS/c1-22-13(10-21-16(22)24-2)9-20-15(23)12-7-18-14(19-8-12)11-4-3-5-17-6-11/h3-8,10H,9H2,1-2H3,(H,20,23)
• InChIKey: HMTTZKJCUUIWEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.069527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0989059
• LogD (pH = 7.4): 1.2025927
• Log P: 1.2040877
• 摩尔折射率: 104.5254 cm^3
• 极化性: 35.680115 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 0.83
• LOG S: -2.39
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5