3-[(3-hydroxyazetidin-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 710222
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(C1)O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OC1CN(C1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-16-7-6-11-26-19(15-25-13-18(27)14-25)20(23-21(16)26)22(28)24(2)12-10-17-8-4-3-5-9-17/h3-9,11,18,27H,10,12-15H2,1-2H3
• InChIKey: RSUGCQXAZAUVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyazetidin-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-[(3-hydroxyazetidin-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-[(3-hydroxyazetidin-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.792357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7106586
• LogD (pH = 7.4): 2.023606
• Log P: 2.029486
• 摩尔折射率: 111.2587 cm^3
• 极化性: 41.788933 Å^3
• 极化表面积: 61.08 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: 1.3
• LOG S: -3.07
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6