N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 550087
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c12n(c(cn1)CNC(=O)C1CN(C(=O)C1)CC(C)C)cccc2C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1cnc2n1cccc2C)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)10-21-11-14(7-16(21)23)18(24)20-9-15-8-19-17-13(3)5-4-6-22(15)17/h4-6,8,12,14H,7,9-11H2,1-3H3,(H,20,24)
• InChIKey: DSYNTJOLGHINLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.416489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.134772
• LogD (pH = 7.4): 0.5838715
• Log P: 0.6279546
• 摩尔折射率: 93.1133 cm^3
• 极化性: 35.159206 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.82
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5