2-methoxy-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 346767
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C16H20N4O2S/c1-20-11(9-18-16(20)23-3)8-17-14(21)12-7-10-5-4-6-13(10)19-15(12)22-2/h7,9H,4-6,8H2,1-3H3,(H,17,21)
• InChIKey: MYSMBMLRSNPARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.405313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1151357
• LogD (pH = 7.4): 2.2090569
• Log P: 2.210425
• 摩尔折射率: 91.6841 cm^3
• 极化性: 34.369717 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.81
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5