N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 328755
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12n(c(cn1)CNC(=O)C1CN(C(=O)C1)Cc1ccc(cc1)C)cccc2C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)C(=O)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C22H24N4O2/c1-15-5-7-17(8-6-15)13-25-14-18(10-20(25)27)22(28)24-12-19-11-23-21-16(2)4-3-9-26(19)21/h3-9,11,18H,10,12-14H2,1-2H3,(H,24,28)
• InChIKey: HBMPZBYHRPJSTO-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-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(4-methylbenzyl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.271296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85881937
• LogD (pH = 7.4): 1.5774628
• Log P: 1.6215459
• 摩尔折射率: 109.0229 cm^3
• 极化性: 40.981403 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: 3.14
• LOG S: -4.63
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5