N-cyclopentyl-6-(8-methoxyquinolin-5-yl)pyridazin-3-amine

• ChemBase编号: 562184
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c2c(nccc2)c(cc1)OC)c1nnc(NC2CCCC2)cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)c1ccc(nn1)NC1CCCC1
• InChI: InChI=1S/C19H20N4O/c1-24-17-10-8-14(15-7-4-12-20-19(15)17)16-9-11-18(23-22-16)21-13-5-2-3-6-13/h4,7-13H,2-3,5-6H2,1H3,(H,21,23)
• InChIKey: ROKSDQHZFOIILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-(8-methoxyquinolin-5-yl)pyridazin-3-amine
• IUPAC传统名: N-cyclopentyl-6-(8-methoxyquinolin-5-yl)pyridazin-3-amine
• 别名: N-cyclopentyl-6-(8-methoxyquinolin-5-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.571526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2236538
• LogD (pH = 7.4): 3.2307093
• Log P: 3.2308002
• 摩尔折射率: 95.8336 cm^3
• 极化性: 38.313942 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 2.94
• LOG S: -4.05
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4