3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(quinolin-8-yl)urea

• ChemBase编号: 323599
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)CCC1CCNC(=O)Nc1c2ncccc2ccc1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2cccc3c2nccc3)CCC1=O)C
• InChI: InChI=1S/C20H27N5O2/c1-24(2)13-14-25-16(8-9-18(25)26)10-12-22-20(27)23-17-7-3-5-15-6-4-11-21-19(15)17/h3-7,11,16H,8-10,12-14H2,1-2H3,(H2,22,23,27)
• InChIKey: JVHLXESXHITEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(quinolin-8-yl)urea
• IUPAC传统名: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(quinolin-8-yl)urea
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-N'-quinolin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.888951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9878097
• LogD (pH = 7.4): -0.22931628
• Log P: 0.86965454
• 摩尔折射率: 106.156 cm^3
• 极化性: 41.5408 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7