N-(2-hydroxyethyl)-8-methyl-N-(1,3-thiazol-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 683898
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1cn2c(n1)c(C)ccc2)Cc1nccs1
• InChI: InChI=1S/C15H16N4O2S/c1-11-3-2-5-18-9-12(17-14(11)18)15(21)19(6-7-20)10-13-16-4-8-22-13/h2-5,8-9,20H,6-7,10H2,1H3
• InChIKey: YFVFIQBCAMLOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-8-methyl-N-(1,3-thiazol-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-8-methyl-N-(1,3-thiazol-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-8-methyl-N-(1,3-thiazol-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7149581
• LogD (pH = 7.4): 0.72303987
• Log P: 0.7231439
• 摩尔折射率: 84.9177 cm^3
• 极化性: 31.462652 Å^3
• 极化表面积: 70.73 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: 0.59
• LOG S: -2.55
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5