N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide

• ChemBase编号: 508491
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1nc2n(c1)cccc2)CC(C)(C)C
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CC(C)(C)C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-19(2,3)13-23-12-15(10-18(23)25)21-17(24)8-7-14-11-22-9-5-4-6-16(22)20-14/h4-6,9,11,15H,7-8,10,12-13H2,1-3H3,(H,21,24)
• InChIKey: YZTLUIMDTARXBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-3-imidazo[1,2-a]pyridin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.569312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25908867
• LogD (pH = 7.4): 0.97109544
• Log P: 0.9984675
• 摩尔折射率: 96.3832 cm^3
• 极化性: 37.07604 Å^3
• 极化表面积: 66.71 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.09
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 6