N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 366690
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(C(=O)N(Cc2nc(cc(c2)C)C)C)C)C(=O)CCC1
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)C(N1CCCC1=O)C)C
• InChI: InChI=1S/C16H23N3O2/c1-11-8-12(2)17-14(9-11)10-18(4)16(21)13(3)19-7-5-6-15(19)20/h8-9,13H,5-7,10H2,1-4H3
• InChIKey: QGYUDZAFQFVSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20713004
• LogD (pH = 7.4): 0.55725974
• Log P: 0.56428796
• 摩尔折射率: 80.9149 cm^3
• 极化性: 31.223673 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.43
• LOG S: -0.38
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4