6-(dimethylamino)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 405568
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1cnc(N(C)C)cc1
• Canonical SMILES: COCC(N(C(=O)c1ccc(nc1)N(C)C)C)c1ccccn1
• InChI: InChI=1S/C17H22N4O2/c1-20(2)16-9-8-13(11-19-16)17(22)21(3)15(12-23-4)14-7-5-6-10-18-14/h5-11,15H,12H2,1-4H3
• InChIKey: XRLUPTQIJKUYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3970214
• LogD (pH = 7.4): 1.5077379
• Log P: 1.5093206
• 摩尔折射率: 90.2373 cm^3
• 极化性: 33.839687 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 0.67
• LOG S: -0.77
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6