2-methyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 327656
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NC(CN1CCCC1)c1ccccc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C21H24N4O/c1-16-13-25-14-18(9-10-20(25)22-16)21(26)23-19(15-24-11-5-6-12-24)17-7-3-2-4-8-17/h2-4,7-10,13-14,19H,5-6,11-12,15H2,1H3,(H,23,26)
• InChIKey: FCDQLJDQCICSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 极化性: 39.328335 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.332344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1441354
• LogD (pH = 7.4): 1.1926659
• Log P: 2.1739182
• 摩尔折射率: 104.3459 cm^3

Provided by Chembridge

• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.08