5,6-dimethyl-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide

• ChemBase编号: 701239
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(c(nc(c(c1)C)C)c1cc(c(c(c1)OC)OC)OC)C(=O)N
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(C)c(cc1C(=O)N)C
• InChI: InChI=1S/C17H20N2O4/c1-9-6-12(17(18)20)15(19-10(9)2)11-7-13(21-3)16(23-5)14(8-11)22-4/h6-8H,1-5H3,(H2,18,20)
• InChIKey: VNCPEHURGPMSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-(3,4,5-trimethoxyphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.524144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7769517
• LogD (pH = 7.4): 1.8106202
• Log P: 1.8110671
• 摩尔折射率: 86.766 cm^3
• 极化性: 34.297718 Å^3
• 极化表面积: 83.67 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.75
• 极化表面积: 83.67 Å^2
• 可自由旋转的化学键: 5