N-methyl-6-(pyridin-4-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 724377
• 分子式: C22H18N4O
• 平均质量: 354.40452
• 单一同位素质量: 354.14806122
• SMILES: C(=O)(c1cnc(cc1)c1ccncc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)c1ccncc1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H18N4O/c1-26(15-19-8-6-16-4-2-3-5-21(16)25-19)22(27)18-7-9-20(24-14-18)17-10-12-23-13-11-17/h2-14H,15H2,1H3
• InChIKey: VRNRSJUIQGZBNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(pyridin-4-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-(pyridin-4-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-methyl-N-(quinolin-2-ylmethyl)-2,4'-bipyridine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8116758
• LogD (pH = 7.4): 2.8323007
• Log P: 2.8325686
• 摩尔折射率: 103.3919 cm^3
• 极化性: 42.29207 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.91
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4