6-(1-methyl-1H-imidazol-2-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]pyridazin-3-amine

• ChemBase编号: 823724
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: c1(c2nnc(NC(Cc3nccnc3)C)cc2)n(ccn1)C
• Canonical SMILES: CC(Cc1cnccn1)Nc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C15H17N7/c1-11(9-12-10-16-5-6-17-12)19-14-4-3-13(20-21-14)15-18-7-8-22(15)2/h3-8,10-11H,9H2,1-2H3,(H,19,21)
• InChIKey: DVYZALKVLXYOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-imidazol-2-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]pyridazin-3-amine
• IUPAC传统名: 6-(1-methylimidazol-2-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-(1-methyl-2-pyrazin-2-ylethyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.852556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3808755
• LogD (pH = 7.4): 0.38302615
• Log P: 0.38305363
• 摩尔折射率: 95.7476 cm^3
• 极化性: 31.782866 Å^3
• 极化表面积: 81.41 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: 0.31
• LOG S: -2.93
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5