N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 492224
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C22H29N5O3/c1-15-11-20(26(4)24-15)22(28)27(9-10-29-5)14-17-12-16-7-8-18(30-6)13-19(16)23-21(17)25(2)3/h7-8,11-13H,9-10,14H2,1-6H3
• InChIKey: YVCDQAPGZULXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5746483
• LogD (pH = 7.4): 2.1159627
• Log P: 2.130452
• 摩尔折射率: 129.0849 cm^3
• 极化性: 45.092396 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.86
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5