N-[1-(2,4-dimethoxyphenyl)ethyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 658607
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(N(C(c1c(cc(cc1)OC)OC)C)C)c1cc(ncc1)NC
• Canonical SMILES: COc1ccc(c(c1)OC)C(N(C(=O)c1ccnc(c1)NC)C)C
• InChI: InChI=1S/C18H23N3O3/c1-12(15-7-6-14(23-4)11-16(15)24-5)21(3)18(22)13-8-9-20-17(10-13)19-2/h6-12H,1-5H3,(H,19,20)
• InChIKey: GSBCGDAMLUVNMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-dimethoxyphenyl)ethyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[1-(2,4-dimethoxyphenyl)ethyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[1-(2,4-dimethoxyphenyl)ethyl]-N-methyl-2-(methylamino)isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8588822
• LogD (pH = 7.4): 1.9452775
• Log P: 1.9465071
• 摩尔折射率: 95.238 cm^3
• 极化性: 35.39942 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.05
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6