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

• ChemBase编号: 505936
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCCc1ccccn1
• InChI: InChI=1S/C16H20N4O/c1-20(2)15-9-8-13(12-19-15)16(21)18-11-5-7-14-6-3-4-10-17-14/h3-4,6,8-10,12H,5,7,11H2,1-2H3,(H,18,21)
• InChIKey: LOFJTZRKJZTQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.627941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4958394
• LogD (pH = 7.4): 1.6442294
• Log P: 1.6463376
• 摩尔折射率: 84.0062 cm^3
• 极化性: 31.302635 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.7
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5