6-(1-methyl-1H-imidazol-2-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyridazin-3-amine

• ChemBase编号: 404262
• 分子式: C14H17N7S
• 平均质量: 315.39668
• 单一同位素质量: 315.12661458
• SMILES: c1(c2nnc(NCCSc3n(ccn3)C)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1SCCNc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C14H17N7S/c1-20-8-5-16-13(20)11-3-4-12(19-18-11)15-7-10-22-14-17-6-9-21(14)2/h3-6,8-9H,7,10H2,1-2H3,(H,15,19)
• InChIKey: HZDCMLWIYBGUJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.24061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.138727
• LogD (pH = 7.4): 1.31566
• Log P: 1.3185743
• 摩尔折射率: 101.2287 cm^3
• 极化性: 33.456673 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.54
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6