3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-{3-[(pyridin-3-yl)amino]propyl}urea

• ChemBase编号: 643932
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)NCCCNc2cnccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCCC1=O)NCCCNc1cccnc1
• InChI: InChI=1S/C19H23N5O2/c25-18-5-2-13-24(18)17-8-6-15(7-9-17)23-19(26)22-12-3-11-21-16-4-1-10-20-14-16/h1,4,6-10,14,21H,2-3,5,11-13H2,(H2,22,23,26)
• InChIKey: OYFXVNXPSLTXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-{3-[(pyridin-3-yl)amino]propyl}urea
• IUPAC传统名: 3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[3-(pyridin-3-ylamino)propyl]urea
• 别名: N-[4-(2-oxopyrrolidin-1-yl)phenyl]-N'-[3-(pyridin-3-ylamino)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.722831
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.23745543
• LogD (pH = 7.4): 0.54026335
• Log P: 0.54665244
• 摩尔折射率: 102.3599 cm^3
• 极化性: 37.702156 Å^3
• 极化表面积: 86.36 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: 3
• 质子供体: 3
• Log P: 0.06
• LOG S: -3.14
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 7