N-benzyl-3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 371447
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(n2c(n1)cccc2)CN1C[C@@H](CC1)O)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-23(13-16-7-3-2-4-8-16)21(27)20-18(15-24-12-10-17(26)14-24)25-11-6-5-9-19(25)22-20/h2-9,11,17,26H,10,12-15H2,1H3/t17-/m1/s1
• InChIKey: KCXUFXKGDHHXKK-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.846601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68503606
• LogD (pH = 7.4): 0.9443775
• Log P: 1.287363
• 摩尔折射率: 106.3279 cm^3
• 极化性: 40.022736 Å^3
• 极化表面积: 61.08 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: 0.33
• LOG S: -3.45
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5