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

• ChemBase编号: 534398
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCC1CN(c2c(F)cccc2)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCC1CCN(C1)c1ccccc1F
• InChI: InChI=1S/C20H21FN4O/c1-14-6-7-19-23-17(13-25(19)11-14)20(26)22-10-15-8-9-24(12-15)18-5-3-2-4-16(18)21/h2-7,11,13,15H,8-10,12H2,1H3,(H,22,26)
• InChIKey: IZRVRSLMURDVDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8422556
• LogD (pH = 7.4): 2.8512387
• Log P: 2.8513546
• 摩尔折射率: 100.8649 cm^3
• 极化性: 36.771748 Å^3
• 极化表面积: 49.64 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: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.45
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4