N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 732558
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(N(Cc1c(c(c(cn1)C)OC)C)C)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(Cc1ncc(c(c1C)OC)C)C
• InChI: InChI=1S/C17H22N4O2/c1-11-9-20-14(12(2)16(11)23-5)10-21(4)17(22)13-6-7-19-15(8-13)18-3/h6-9H,10H2,1-5H3,(H,18,19)
• InChIKey: GGAIDWNOKFOKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-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): 0.5393797
• LogD (pH = 7.4): 1.5201281
• Log P: 1.5782455
• 摩尔折射率: 91.7593 cm^3
• 极化性: 33.674004 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.31
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5