N-butyl-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 429979
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1[C@H](CO)CCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCC[C@H]1CO)cccc2)C
• InChI: InChI=1S/C19H28N4O2/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/h5-6,9,12,15,24H,3-4,7-8,10-11,13-14H2,1-2H3/t15-/m0/s1
• InChIKey: HFEZZILNVQBMTD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.111937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.893595
• LogD (pH = 7.4): 0.8421531
• Log P: 1.4041516
• 摩尔折射率: 100.2335 cm^3
• 极化性: 37.799595 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.92
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5