2,6-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}quinoline-4-carboxamide

• ChemBase编号: 352515
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C18H20N4OS/c1-12-4-5-16-14(10-12)15(11-13(2)21-16)17(23)19-7-9-24-18-20-6-8-22(18)3/h4-6,8,10-11H,7,9H2,1-3H3,(H,19,23)
• InChIKey: MHWWIJBMQPLYCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2131405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6264215
• LogD (pH = 7.4): 2.8067589
• Log P: 2.809717
• 摩尔折射率: 97.963 cm^3
• 极化性: 38.228622 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: 3.04
• LOG S: -4.28
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5