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

• ChemBase编号: 552922
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c1(c2nnc(NC(Cc3sccc3)C)cc2)n(ccn1)C
• Canonical SMILES: CC(Cc1cccs1)Nc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C15H17N5S/c1-11(10-12-4-3-9-21-12)17-14-6-5-13(18-19-14)15-16-7-8-20(15)2/h3-9,11H,10H2,1-2H3,(H,17,19)
• InChIKey: VCJJQAJAWXWQBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.900385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6992927
• LogD (pH = 7.4): 2.7014291
• Log P: 2.7014565
• 摩尔折射率: 97.6395 cm^3
• 极化性: 32.22132 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.5
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5