N-cyclopropyl-6-(2-methylquinolin-5-yl)pyridazin-3-amine

• ChemBase编号: 731174
• 分子式: C17H16N4
• 平均质量: 276.33574
• 单一同位素质量: 276.13749653
• SMILES: n1nc(NC2CC2)ccc1c1c2c(nc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1ccc(nn1)NC1CC1
• InChI: InChI=1S/C17H16N4/c1-11-5-8-14-13(3-2-4-15(14)18-11)16-9-10-17(21-20-16)19-12-6-7-12/h2-5,8-10,12H,6-7H2,1H3,(H,19,21)
• InChIKey: VRWJACMSHUOAKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(2-methylquinolin-5-yl)pyridazin-3-amine
• IUPAC传统名: N-cyclopropyl-6-(2-methylquinolin-5-yl)pyridazin-3-amine
• 别名: N-cyclopropyl-6-(2-methylquinolin-5-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.530554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5325239
• LogD (pH = 7.4): 2.6293318
• Log P: 2.6307042
• 摩尔折射率: 84.7599 cm^3
• 极化性: 33.91147 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.44
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3