2,8-dimethyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 685006
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCSc1ncccc1
• Canonical SMILES: Cc1cc(C(=O)NCCSc2ccccn2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H19N3OS/c1-13-6-5-7-15-16(12-14(2)22-18(13)15)19(23)21-10-11-24-17-8-3-4-9-20-17/h3-9,12H,10-11H2,1-2H3,(H,21,23)
• InChIKey: KKXUDVQFHMQJKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-[2-(2-pyridinylthio)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.260193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.389212
• LogD (pH = 7.4): 3.396947
• Log P: 3.397046
• 摩尔折射率: 98.7948 cm^3
• 极化性: 38.7694 Å^3
• 极化表面积: 54.88 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: 3.37
• LOG S: -4.54
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5