2,8-dimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)quinoline-4-carboxamide

• ChemBase编号: 842796
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: Cc1cc(C(=O)NCCSCc2[nH]cnc2C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H22N4OS/c1-12-5-4-6-15-16(9-13(2)23-18(12)15)19(24)20-7-8-25-10-17-14(3)21-11-22-17/h4-6,9,11H,7-8,10H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: KOOLVRUGOHHCTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1226015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2570279
• LogD (pH = 7.4): 1.9906217
• Log P: 2.0400665
• 摩尔折射率: 102.9526 cm^3
• 极化性: 40.074284 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.57
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6