5,6-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}pyridine-3-carboxamide

• ChemBase编号: 758202
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(C(=O)NCCNc2cnccc2)cc(c(nc1)C)C
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)NCCNc1cccnc1
• InChI: InChI=1S/C15H18N4O/c1-11-8-13(9-19-12(11)2)15(20)18-7-6-17-14-4-3-5-16-10-14/h3-5,8-10,17H,6-7H2,1-2H3,(H,18,20)
• InChIKey: MMJKQONHJSZBKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.218441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17782159
• LogD (pH = 7.4): 0.525056
• Log P: 0.5315079
• 摩尔折射率: 79.6348 cm^3
• 极化性: 29.31238 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.76
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5