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

• ChemBase编号: 652749
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(=O)CCC1CCNC(=O)Nc1c(nccc1)O)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2cccnc2O)CCC1=O)C
• InChI: InChI=1S/C16H25N5O3/c1-20(2)10-11-21-12(5-6-14(21)22)7-9-18-16(24)19-13-4-3-8-17-15(13)23/h3-4,8,12H,5-7,9-11H2,1-2H3,(H,17,23)(H2,18,19,24)
• InChIKey: SULWJPSIMWFYTR-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-(2-hydroxypyridin-3-yl)urea
• IUPAC传统名: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(2-hydroxypyridin-3-yl)urea
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-N'-(2-hydroxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 10.462435
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0689335
• LogD (pH = 7.4): -1.3137717
• Log P: -0.21478035
• 摩尔折射率: 92.3722 cm^3
• 极化性: 34.678535 Å^3
• 极化表面积: 97.8 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: 5
• 质子供体: 3
• Log P: -1.06
• LOG S: -2.05
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 7