3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 687615
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(CC1)COC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COCC1CCN(C1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H32N4O2/c1-19-8-7-13-29-22(17-28-15-12-21(16-28)18-31-3)23(26-24(19)29)25(30)27(2)14-11-20-9-5-4-6-10-20/h4-10,13,21H,11-12,14-18H2,1-3H3
• InChIKey: QIBLWPGWKMAYJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1602411
• LogD (pH = 7.4): 1.9339389
• Log P: 2.8501208
• 摩尔折射率: 125.8589 cm^3
• 极化性: 47.389168 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.02
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7