2-methoxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-4-carboxamide

• ChemBase编号: 316955
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C17H21N3O2/c1-12-5-7-18-15(9-12)10-13(2)20(3)17(21)14-6-8-19-16(11-14)22-4/h5-9,11,13H,10H2,1-4H3
• InChIKey: YBHWBOWMEALJEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-4-carboxamide
• 别名: 2-methoxy-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0483484
• LogD (pH = 7.4): 2.242435
• Log P: 2.2456338
• 摩尔折射率: 85.6425 cm^3
• 极化性: 32.608315 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.69
• LOG S: -1.52
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5