6-ethyl-2-methyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 792889
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(n(c(cn1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)C)SC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C19H22N4OS/c1-5-13-6-7-17-15(9-13)16(8-12(2)22-17)18(24)20-10-14-11-21-19(25-4)23(14)3/h6-9,11H,5,10H2,1-4H3,(H,20,24)
• InChIKey: VXNVPEJEVUOCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.256613
• LogD (pH = 7.4): 3.3552954
• Log P: 3.3567245
• 摩尔折射率: 102.7619 cm^3
• 极化性: 40.067867 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.64
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5