2-oxo-6-phenyl-N-{3-[(pyridin-3-yl)amino]propyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 501597
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCCCNc1cccnc1
• InChI: InChI=1S/C20H20N4O2/c25-19(23-13-5-12-22-16-8-4-11-21-14-16)17-9-10-18(24-20(17)26)15-6-2-1-3-7-15/h1-4,6-11,14,22H,5,12-13H2,(H,23,25)(H,24,26)
• InChIKey: UZLRVSMPFJCFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-phenyl-N-{3-[(pyridin-3-yl)amino]propyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-oxo-6-phenyl-N-[3-(pyridin-3-ylamino)propyl]-1H-pyridine-3-carboxamide
• 别名: 2-oxo-6-phenyl-N-[3-(3-pyridinylamino)propyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.110154
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.12632115
• LogD (pH = 7.4): 0.4283912
• Log P: 0.4355293
• 摩尔折射率: 103.5129 cm^3
• 极化性: 38.012653 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.18
• LOG S: -3.2
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7