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

• ChemBase编号: 599163
• 分子式: C17H13FN6OS
• 平均质量: 368.3881232
• 单一同位素质量: 368.08555829
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H13FN6OS/c18-14-13(23-12-4-1-2-9-24(12)14)16(25)21-8-5-11-10-26-17(22-11)15-19-6-3-7-20-15/h1-4,6-7,9-10H,5,8H2,(H,21,25)
• InChIKey: GZQJKUBFTFVYJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.58384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.719
• LogD (pH = 7.4): 1.7190477
• Log P: 1.7190746
• 摩尔折射率: 115.7494 cm^3
• 极化性: 34.80231 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.86
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 5