N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 427081
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: n1c(c(CN(C(=O)Cn2nc(cc2)C)CCN(C)C)cc2c1cc(cc2)OC)c1sccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)Cn1ccc(n1)C)CCN(C)C)c1cccs1
• InChI: InChI=1S/C25H29N5O2S/c1-18-9-10-30(27-18)17-24(31)29(12-11-28(2)3)16-20-14-19-7-8-21(32-4)15-22(19)26-25(20)23-6-5-13-33-23/h5-10,13-15H,11-12,16-17H2,1-4H3
• InChIKey: IHGSLBZHATULFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(2-thienyl)-3-quinolinyl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34813234
• LogD (pH = 7.4): 2.1053421
• Log P: 3.2041936
• 摩尔折射率: 141.9234 cm^3
• 极化性: 52.873405 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.53
• LOG S: -3.95
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7