7-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 830859
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cnc3n(c1C)ncc3)ccc2
• InChI: InChI=1S/C20H19N5O2/c1-13-6-7-15-4-3-5-17(19(15)24-13)27-11-10-21-20(26)16-12-22-18-8-9-23-25(18)14(16)2/h3-9,12H,10-11H2,1-2H3,(H,21,26)
• InChIKey: DFFGJFAOEHEZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.684136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8559846
• LogD (pH = 7.4): 1.8598747
• Log P: 1.8599248
• 摩尔折射率: 111.9634 cm^3
• 极化性: 39.31922 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.58
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5