N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 784103
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(C(=O)N(Cc2c(CN3CCCC3)cccc2)C)cn2c(ncc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C21H24N4O/c1-23(21(26)19-8-9-20-22-10-13-25(20)16-19)14-17-6-2-3-7-18(17)15-24-11-4-5-12-24/h2-3,6-10,13,16H,4-5,11-12,14-15H2,1H3
• InChIKey: ADZFBXUOSXSARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7152765
• LogD (pH = 7.4): 0.46576732
• Log P: 2.1292093
• 摩尔折射率: 105.5045 cm^3
• 极化性: 39.400803 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5