6-(1-methyl-1H-imidazol-2-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyridazin-3-amine

• ChemBase编号: 831326
• 分子式: C15H16N8S
• 平均质量: 340.40614
• 单一同位素质量: 340.12186355
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1nnc(c2n(ccn2)C)cc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C15H16N8S/c1-10-21-23-9-11(18-15(23)24-10)5-6-16-13-4-3-12(19-20-13)14-17-7-8-22(14)2/h3-4,7-9H,5-6H2,1-2H3,(H,16,20)
• InChIKey: AVVIWYCCDPCOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-imidazol-2-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyridazin-3-amine
• IUPAC传统名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.509274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3272326
• LogD (pH = 7.4): 1.3342497
• Log P: 1.3343396
• 摩尔折射率: 125.6344 cm^3
• 极化性: 34.30094 Å^3
• 极化表面积: 85.82 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: 0.86
• LOG S: -2.42
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 5