2-methyl-6-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 349932
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12c(ncn(c1=O)CCOc1c3nc(ccc3ccc1)C)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C18H17N5O2/c1-12-6-7-13-4-3-5-15(16(13)20-12)25-9-8-23-11-19-14-10-22(2)21-17(14)18(23)24/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: VWHLSJYOGMFZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6913011
• LogD (pH = 7.4): 1.6951534
• Log P: 1.6952027
• 摩尔折射率: 105.3925 cm^3
• 极化性: 35.897205 Å^3
• 极化表面积: 72.61 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: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.09
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 4