1-methyl-2-oxo-N,N-bis(pyridin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 720443
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(Cc1ccncc1)Cc1ccncc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)N(Cc1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C19H18N4O2/c1-22-12-2-3-17(18(22)24)19(25)23(13-15-4-8-20-9-5-15)14-16-6-10-21-11-7-16/h2-12H,13-14H2,1H3
• InChIKey: WJKDKGUAIVXPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N,N-bis(pyridin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N,N-bis(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 1-methyl-2-oxo-N,N-bis(pyridin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2625973
• LogD (pH = 7.4): 0.47855297
• Log P: 0.48179194
• 摩尔折射率: 95.5433 cm^3
• 极化性: 35.897728 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.69
• LOG S: -1.06
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5