6-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 524493
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(c1cnc(N(C)C)cc1)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(nc1)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C17H22N4O2/c1-20(2)16-5-4-15(12-19-16)17(22)21(10-11-23-3)13-14-6-8-18-9-7-14/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: VJOPZTPORZDMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0062346
• LogD (pH = 7.4): 1.2128464
• Log P: 1.2158924
• 摩尔折射率: 91.0142 cm^3
• 极化性: 33.839214 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -0.68
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7