N-methyl-6-(pyrrolidin-1-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 463239
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(c1cnc(N2CCCC2)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N1CCCC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H22N4O/c1-24(15-18-10-8-16-6-2-3-7-19(16)23-18)21(26)17-9-11-20(22-14-17)25-12-4-5-13-25/h2-3,6-11,14H,4-5,12-13,15H2,1H3
• InChIKey: XWANHVFDHXMMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(pyrrolidin-1-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-(pyrrolidin-1-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-methyl-6-(1-pyrrolidinyl)-N-(2-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.03361
• LogD (pH = 7.4): 3.1241822
• Log P: 3.1254644
• 摩尔折射率: 103.0677 cm^3
• 极化性: 39.94795 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.93
• LOG S: -5.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4