N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 548135
• 分子式: C15H14N6OS
• 平均质量: 326.37626
• 单一同位素质量: 326.0949801
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(c1nc2n(c1)ncs2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C15H14N6OS/c1-9-3-4-13-18-12(6-20(13)5-9)14(22)17-10(2)11-7-21-15(19-11)23-8-16-21/h3-8,10H,1-2H3,(H,17,22)
• InChIKey: JXQLWLQUDLPUAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.541386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9077798
• LogD (pH = 7.4): 1.917177
• Log P: 1.9172981
• 摩尔折射率: 108.7161 cm^3
• 极化性: 32.00438 Å^3
• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.82
• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 3