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

• ChemBase编号: 697424
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C19H17N5OS/c1-13-4-5-17-23-16(11-24(17)10-13)18(25)21-8-6-15-12-26-19(22-15)14-3-2-7-20-9-14/h2-5,7,9-12H,6,8H2,1H3,(H,21,25)
• InChIKey: HVDOKJJMKQSMHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-{2-[2-(3-pyridinyl)-1,3-thiazol-4-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.672462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2208483
• LogD (pH = 7.4): 2.241716
• Log P: 2.2419858
• 摩尔折射率: 111.5236 cm^3
• 极化性: 38.327602 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: 2.83
• LOG S: -4.27
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5