2,6-dimethyl-N-[1-(pyridin-4-yl)propan-2-yl]quinoline-3-carboxamide

• ChemBase编号: 705693
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(C(=O)NC(Cc2ccncc2)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CC(NC(=O)c1cc2cc(C)ccc2nc1C)Cc1ccncc1
• InChI: InChI=1S/C20H21N3O/c1-13-4-5-19-17(10-13)12-18(15(3)23-19)20(24)22-14(2)11-16-6-8-21-9-7-16/h4-10,12,14H,11H2,1-3H3,(H,22,24)
• InChIKey: BYCXLDCBCPDSBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[1-(pyridin-4-yl)propan-2-yl]quinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[1-(pyridin-4-yl)propan-2-yl]quinoline-3-carboxamide
• 别名: 2,6-dimethyl-N-(1-methyl-2-pyridin-4-ylethyl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.776194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9301562
• LogD (pH = 7.4): 3.0601096
• Log P: 3.0620453
• 摩尔折射率: 95.2166 cm^3
• 极化性: 37.55986 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.84
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4