2-(4-fluorophenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 478597
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F)Cc1cnccn1
• InChI: InChI=1S/C21H18FN5O/c1-14(10-18-11-23-8-9-24-18)25-21(28)16-4-7-20-26-19(13-27(20)12-16)15-2-5-17(22)6-3-15/h2-9,11-14H,10H2,1H3,(H,25,28)
• InChIKey: XRZBQPNJJBMCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(1-methyl-2-pyrazin-2-ylethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.342175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8422137
• LogD (pH = 7.4): 2.0307598
• Log P: 2.0338314
• 摩尔折射率: 103.7869 cm^3
• 极化性: 40.041195 Å^3
• 极化表面积: 72.18 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: 1.66
• LOG S: -3.35
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5