6-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 427891
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C17H22N4O2/c1-12-4-5-16-18-13(9-21(16)8-12)17(22)19-14-10-23-11-15(14)20-6-2-3-7-20/h4-5,8-9,14-15H,2-3,6-7,10-11H2,1H3,(H,19,22)/t14-,15-/m0/s1
• InChIKey: PEEQIQZANJKCAU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.718465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.177214
• LogD (pH = 7.4): 0.54682565
• Log P: 1.0586132
• 摩尔折射率: 88.5557 cm^3
• 极化性: 33.395313 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.29
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3