N-ethyl-N-methyl-6-[methyl(quinolin-5-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 468553
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(c1cnc(N(Cc2c3c(nccc3)ccc2)C)cc1)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C20H22N4O/c1-4-23(2)20(25)15-10-11-19(22-13-15)24(3)14-16-7-5-9-18-17(16)8-6-12-21-18/h5-13H,4,14H2,1-3H3
• InChIKey: MWJQSLYBDXDXPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-[methyl(quinolin-5-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-6-[methyl(quinolin-5-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-ethyl-N-methyl-6-[methyl(5-quinolinylmethyl)amino]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8916204
• LogD (pH = 7.4): 2.9935765
• Log P: 2.995003
• 摩尔折射率: 100.7975 cm^3
• 极化性: 38.838673 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.55
• LOG S: -3.82
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5