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

• ChemBase编号: 793630
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(c2nnc(NC(Cc3cnccc3)C)cc2)n(ccn1)C
• Canonical SMILES: CC(Nc1ccc(nn1)c1nccn1C)Cc1cccnc1
• InChI: InChI=1S/C16H18N6/c1-12(10-13-4-3-7-17-11-13)19-15-6-5-14(20-21-15)16-18-8-9-22(16)2/h3-9,11-12H,10H2,1-2H3,(H,19,21)
• InChIKey: RVOZAKLWPBLSKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.945646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3157532
• LogD (pH = 7.4): 1.566151
• Log P: 1.5709026
• 摩尔折射率: 98.4823 cm^3
• 极化性: 32.67632 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.17
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5