N-[3-(pyridin-2-yl)propyl]-6-(pyridin-3-yl)pyridine-3-carboxamide

• ChemBase编号: 548786
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(c2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cccnc1)NCCCc1ccccn1
• InChI: InChI=1S/C19H18N4O/c24-19(22-12-4-7-17-6-1-2-11-21-17)16-8-9-18(23-14-16)15-5-3-10-20-13-15/h1-3,5-6,8-11,13-14H,4,7,12H2,(H,22,24)
• InChIKey: IXAHOPPCCNOMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-2-yl)propyl]-6-(pyridin-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(pyridin-2-yl)propyl]-6-(pyridin-3-yl)pyridine-3-carboxamide
• 别名: N-(3-pyridin-2-ylpropyl)-2,3'-bipyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.895303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6887238
• LogD (pH = 7.4): 1.7583063
• Log P: 1.7592396
• 摩尔折射率: 91.8714 cm^3
• 极化性: 36.558464 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.61
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6