2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 790123
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)N)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C(c1c(C)n[nH]c1C)N)C
• InChI: InChI=1S/C19H23N5O2/c1-11-16(12(2)23-22-11)17(20)19(25)24(3)10-13-7-8-15(26-4)18-14(13)6-5-9-21-18/h5-9,17H,10,20H2,1-4H3,(H,22,23)
• InChIKey: IRWSKICIWODPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.927892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.065692
• LogD (pH = 7.4): 0.49949846
• Log P: 0.78893536
• 摩尔折射率: 100.4026 cm^3
• 极化性: 39.4839 Å^3
• 极化表面积: 97.13 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: 2
• Log P: 0.89
• LOG S: -2.54
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 5