2-methoxy-3-[6-(pyrrolidin-1-yl)pyridazin-3-yl]quinoline

• ChemBase编号: 862287
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(c(nc2c(c1)cccc2)OC)c1nnc(N2CCCC2)cc1
• Canonical SMILES: COc1nc2ccccc2cc1c1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C18H18N4O/c1-23-18-14(12-13-6-2-3-7-15(13)19-18)16-8-9-17(21-20-16)22-10-4-5-11-22/h2-3,6-9,12H,4-5,10-11H2,1H3
• InChIKey: BVINXILJUUPLCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[6-(pyrrolidin-1-yl)pyridazin-3-yl]quinoline
• IUPAC传统名: 2-methoxy-3-[6-(pyrrolidin-1-yl)pyridazin-3-yl]quinoline
• 别名: 2-methoxy-3-(6-pyrrolidin-1-ylpyridazin-3-yl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.509658
• LogD (pH = 7.4): 3.511594
• Log P: 3.5116189
• 摩尔折射率: 91.5097 cm^3
• 极化性: 36.46911 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.36
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3