N-cyclopropyl-2-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]formamido}acetamide

• ChemBase编号: 483853
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CNC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C19H17FN4O2/c20-14-4-1-12(2-5-14)16-11-24-10-13(3-8-17(24)23-16)19(26)21-9-18(25)22-15-6-7-15/h1-5,8,10-11,15H,6-7,9H2,(H,21,26)(H,22,25)
• InChIKey: HBGIMJVRFIBTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]formamido}acetamide
• IUPAC传统名: N-cyclopropyl-2-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]formamido}acetamide
• 别名: N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.134157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1790215
• LogD (pH = 7.4): 1.3668675
• Log P: 1.3699247
• 摩尔折射率: 94.9068 cm^3
• 极化性: 36.419888 Å^3
• 极化表面积: 75.5 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: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.92
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 5