6-(dimethylamino)-N-{2-[(pyridin-3-yl)amino]ethyl}pyridine-3-carboxamide

• ChemBase编号: 854783
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(C(=O)NCCNc2cnccc2)cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCNc1cccnc1
• InChI: InChI=1S/C15H19N5O/c1-20(2)14-6-5-12(10-19-14)15(21)18-9-8-17-13-4-3-7-16-11-13/h3-7,10-11,17H,8-9H2,1-2H3,(H,18,21)
• InChIKey: LTBIBMIQMRJJFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-{2-[(pyridin-3-yl)amino]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[2-(pyridin-3-ylamino)ethyl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-[2-(pyridin-3-ylamino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20971538
• LogD (pH = 7.4): 0.5823615
• Log P: 0.5892177
• 摩尔折射率: 84.7442 cm^3
• 极化性: 30.608135 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 0.4
• LOG S: -1.62
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6