N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 473713
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)CN(C(=O)C1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H24N4O2/c1-23-14-17(11-18(23)25)20(26)22-12-16-9-6-10-21-19(16)24(2)13-15-7-4-3-5-8-15/h3-10,17H,11-14H2,1-2H3,(H,22,26)
• InChIKey: ZOPWYMGKRGUCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.373079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68464106
• LogD (pH = 7.4): 1.3495446
• Log P: 1.3732274
• 摩尔折射率: 101.7698 cm^3
• 极化性: 38.419437 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.05
• LOG S: -2.67
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6