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

• ChemBase编号: 661348
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCCC(=O)NC
• Canonical SMILES: CNC(=O)CCCNC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O2/c1-21-18(25)3-2-10-22-19(26)14-6-9-17-23-16(12-24(17)11-14)13-4-7-15(20)8-5-13/h4-9,11-12H,2-3,10H2,1H3,(H,21,25)(H,22,26)
• InChIKey: RPUBWRHKKXZPQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223721
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2379149
• LogD (pH = 7.4): 1.4269525
• Log P: 1.4300342
• 摩尔折射率: 97.15 cm^3
• 极化性: 37.142376 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.68
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 6