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

• ChemBase编号: 669773
• 分子式: C15H14N6OS
• 平均质量: 326.37626
• 单一同位素质量: 326.0949801
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1cn2c(ncc2)cc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C15H14N6OS/c1-10-19-21-9-12(18-15(21)23-10)4-5-17-14(22)11-2-3-13-16-6-7-20(13)8-11/h2-3,6-9H,4-5H2,1H3,(H,17,22)
• InChIKey: GAQUPMFHTJKTPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17340603
• LogD (pH = 7.4): 0.78434896
• Log P: 0.80933964
• 摩尔折射率: 108.6931 cm^3
• 极化性: 31.993385 Å^3
• 极化表面积: 76.59 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.97
• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 4