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

• ChemBase编号: 339597
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(c2nnc(NCC(Oc3cnccc3)C)cc2)n(ccn1)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C16H18N6O/c1-12(23-13-4-3-7-17-11-13)10-19-15-6-5-14(20-21-15)16-18-8-9-22(16)2/h3-9,11-12H,10H2,1-2H3,(H,19,21)
• InChIKey: YEDZMDRTGZDPTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.152115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1318185
• LogD (pH = 7.4): 1.2008492
• Log P: 1.2018179
• 摩尔折射率: 99.6669 cm^3
• 极化性: 33.432133 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.63
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6