N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 513160
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(c1c(nccc1)NC)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• Canonical SMILES: CNc1ncccc1C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C20H24N4O3/c1-21-19-17(4-3-10-22-19)20(26)23-15-12-18(25)24(13-15)11-9-14-5-7-16(27-2)8-6-14/h3-8,10,15H,9,11-13H2,1-2H3,(H,21,22)(H,23,26)
• InChIKey: JRZJTVLMFNCZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylamino)pyridine-3-carboxamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.341973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4252213
• LogD (pH = 7.4): 1.6425432
• Log P: 1.6462362
• 摩尔折射率: 104.3151 cm^3
• 极化性: 38.900837 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.8
• LOG S: -4.28
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7