N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 385970
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(c1nc2n(c1)c(C)ccc2)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H22N4O2/c1-14-4-2-6-18-21-17(13-23(14)18)19(24)20-10-15-7-8-22(11-15)12-16-5-3-9-25-16/h2-6,9,13,15H,7-8,10-12H2,1H3,(H,20,24)
• InChIKey: XQJVGRXTKCDSLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.679374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5072464
• LogD (pH = 7.4): 0.26139197
• Log P: 1.2883922
• 摩尔折射率: 97.262 cm^3
• 极化性: 36.199806 Å^3
• 极化表面积: 62.78 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.28
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 5