N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 694103
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc2n(c1)cc(n2)c1ccccc1)C
• InChI: InChI=1S/C23H28N4O/c1-17(2)13-26-11-10-18(14-26)12-24-23(28)20-8-9-22-25-21(16-27(22)15-20)19-6-4-3-5-7-19/h3-9,15-18H,10-14H2,1-2H3,(H,24,28)
• InChIKey: GJRQUOSJGTVWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.239529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42971802
• LogD (pH = 7.4): 0.7437287
• Log P: 3.1956396
• 摩尔折射率: 113.9892 cm^3
• 极化性: 44.482273 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.11
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6