N-butyl-3-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 655000
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(n2c(n1)cccc2)CN1C(C=CC1)CO)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CC=CC1CO)cccc2)C
• InChI: InChI=1S/C19H26N4O2/c1-3-4-10-21(2)19(25)18-16(13-22-11-7-8-15(22)14-24)23-12-6-5-9-17(23)20-18/h5-9,12,15,24H,3-4,10-11,13-14H2,1-2H3
• InChIKey: VDTGIMJEWBYNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.069221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12790316
• LogD (pH = 7.4): 1.2165338
• Log P: 1.3540449
• 摩尔折射率: 101.0421 cm^3
• 极化性: 37.557064 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.79
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7