N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 442719
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N(C(=O)c1cc(ncc1)NC)(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C21H20N4O3/c1-22-20-10-17(6-8-24-20)21(26)25(13-16-3-2-7-23-11-16)12-15-4-5-18-19(9-15)28-14-27-18/h2-11H,12-14H2,1H3,(H,22,24)
• InChIKey: GVLRVXDRWMZCJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-N-(pyridin-3-ylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8172166
• LogD (pH = 7.4): 1.9730974
• Log P: 1.9753088
• 摩尔折射率: 106.1154 cm^3
• 极化性: 39.681885 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.43
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6