N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 818724
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C2CC(=O)NC2)cccn1
• Canonical SMILES: O=C1NCC(C1)C(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H22N4O2/c1-23(13-14-6-3-2-4-7-14)18-15(8-5-9-20-18)11-22-19(25)16-10-17(24)21-12-16/h2-9,16H,10-13H2,1H3,(H,21,24)(H,22,25)
• InChIKey: SPEDYBQZTPPUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1270275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.460965
• LogD (pH = 7.4): 1.1258684
• Log P: 1.1495513
• 摩尔折射率: 96.8731 cm^3
• 极化性: 36.579155 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.97
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6