N-methyl-6-(methylamino)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 686457
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: C(=O)(c1cnc(NC)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CNc1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C18H18N4O/c1-19-17-10-8-14(11-20-17)18(23)22(2)12-15-9-7-13-5-3-4-6-16(13)21-15/h3-11H,12H2,1-2H3,(H,19,20)
• InChIKey: XVBWCFBIGKSBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(methylamino)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-(methylamino)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-methyl-6-(methylamino)-N-(2-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9426873
• LogD (pH = 7.4): 2.0822926
• Log P: 2.0844011
• 摩尔折射率: 91.2919 cm^3
• 极化性: 35.148933 Å^3
• 极化表面积: 58.12 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: 2.14
• LOG S: -4.14
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3