3-fluoro-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 566056
• 分子式: C16H16FN5OS
• 平均质量: 345.3945432
• 单一同位素质量: 345.10595938
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H16FN5OS/c17-14-13(20-12-5-1-2-8-22(12)14)15(23)18-9-11-10-24-16(19-11)21-6-3-4-7-21/h1-2,5,8,10H,3-4,6-7,9H2,(H,18,23)
• InChIKey: DVPAQHJJZKIJGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.395577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.913559
• LogD (pH = 7.4): 1.9139668
• Log P: 1.9140114
• 摩尔折射率: 90.4521 cm^3
• 极化性: 32.88468 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.48
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4