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

• ChemBase编号: 331823
• 分子式: C16H15N5OS
• 平均质量: 325.3882
• 单一同位素质量: 325.09973113
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H15N5OS/c1-11-2-3-14-19-13(10-21(14)8-11)15(22)17-5-4-12-9-20-6-7-23-16(20)18-12/h2-3,6-10H,4-5H2,1H3,(H,17,22)
• InChIKey: QYKBUYGAQWGDCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.672459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5677617
• LogD (pH = 7.4): 1.5957365
• Log P: 1.5961002
• 摩尔折射率: 100.8249 cm^3
• 极化性: 32.843266 Å^3
• 极化表面积: 63.7 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: 2.94
• LOG S: -4.08
• 极化表面积: 63.7 Å^2
• 可自由旋转的化学键: 4