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

• ChemBase编号: 841291
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C22H24N4O2/c27-22(24-19-14-28-15-20(19)25-10-4-5-11-25)17-8-9-21-23-18(13-26(21)12-17)16-6-2-1-3-7-16/h1-3,6-9,12-13,19-20H,4-5,10-11,14-15H2,(H,24,27)/t19-,20-/m0/s1
• InChIKey: AHJYAUWUEGZHIA-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25141624
• LogD (pH = 7.4): 1.6353172
• Log P: 2.1924171
• 摩尔折射率: 108.6507 cm^3
• 极化性: 42.57006 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.59
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4