2,8-dimethyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}quinoline-4-carboxamide

• ChemBase编号: 418797
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCNc1ncccc1C
• Canonical SMILES: Cc1cc(C(=O)NCCNc2ncccc2C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H22N4O/c1-13-6-4-8-16-17(12-15(3)24-18(13)16)20(25)23-11-10-22-19-14(2)7-5-9-21-19/h4-9,12H,10-11H2,1-3H3,(H,21,22)(H,23,25)
• InChIKey: WRAIEVJGLNARSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.254008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7576107
• LogD (pH = 7.4): 2.8441896
• Log P: 3.0147138
• 摩尔折射率: 101.0677 cm^3
• 极化性: 38.610455 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 3.19
• LOG S: -4.36
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5