2,6-dimethoxy-N-[2-(pyridin-3-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 822294
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCCc1cnccc1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCCc1cccnc1
• InChI: InChI=1S/C15H17N3O3/c1-20-13-6-5-12(15(18-13)21-2)14(19)17-9-7-11-4-3-8-16-10-11/h3-6,8,10H,7,9H2,1-2H3,(H,17,19)
• InChIKey: TWBMUNUKOYRVMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[2-(pyridin-3-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-[2-(pyridin-3-yl)ethyl]pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-(2-pyridin-3-ylethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.329191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4080297
• LogD (pH = 7.4): 1.4976182
• Log P: 1.4989241
• 摩尔折射率: 78.6403 cm^3
• 极化性: 29.708061 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.49
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6