N-[(8-methoxyquinolin-5-yl)methyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 432460
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(C(=O)N(Cc3c4c(nccc4)c(cc3)OC)C)cnn1c(cc(n2)C)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1cnn2c1nc(C)cc2C)C
• InChI: InChI=1S/C21H21N5O2/c1-13-10-14(2)26-20(24-13)17(11-23-26)21(27)25(3)12-15-7-8-18(28-4)19-16(15)6-5-9-22-19/h5-11H,12H2,1-4H3
• InChIKey: SGNRGTKGOXBTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.005913
• LogD (pH = 7.4): 2.0063474
• Log P: 2.0063531
• 摩尔折射率: 117.3837 cm^3
• 极化性: 41.16361 Å^3
• 极化表面积: 72.62 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: 0.08
• LOG S: -4.42
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4