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

• ChemBase编号: 661904
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: c1(c2nnc(N(Cc3n(ccn3)C)C)cc2)n(ccn1)C
• Canonical SMILES: CN(c1ccc(nn1)c1nccn1C)Cc1nccn1C
• InChI: InChI=1S/C14H17N7/c1-19-8-6-15-13(19)10-21(3)12-5-4-11(17-18-12)14-16-7-9-20(14)2/h4-9H,10H2,1-3H3
• InChIKey: APALOYJRKUNVOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34564897
• LogD (pH = 7.4): 0.87923265
• Log P: 0.89697707
• 摩尔折射率: 92.8787 cm^3
• 极化性: 30.385235 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 0.17
• LOG S: -2.72
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4