N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 321635
• 分子式: C29H35N5O2S
• 平均质量: 517.6855
• 单一同位素质量: 517.25114639
• SMILES: n1c(c(CN(C(=O)CCn2nc(cc2)C)CCN(C)C)cc2c1cc(SC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(SC)ccc2cc1CN(C(=O)CCn1ccc(n1)C)CCN(C)C
• InChI: InChI=1S/C29H35N5O2S/c1-21-12-14-34(31-21)15-13-28(35)33(17-16-32(2)3)20-24-18-23-8-11-26(37-5)19-27(23)30-29(24)22-6-9-25(36-4)10-7-22/h6-12,14,18-19H,13,15-17,20H2,1-5H3
• InChIKey: JIDPEECICAJJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4344392
• LogD (pH = 7.4): 3.193364
• Log P: 4.2922754
• 摩尔折射率: 162.4918 cm^3
• 极化性: 60.97882 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.86
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8