3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea

• ChemBase编号: 634130
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(c2cc(NC(=O)NCCNc3ncccc3C)c(cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1cc(ccc1C)N1CCCC1=O)NCCNc1ncccc1C
• InChI: InChI=1S/C20H25N5O2/c1-14-7-8-16(25-12-4-6-18(25)26)13-17(14)24-20(27)23-11-10-22-19-15(2)5-3-9-21-19/h3,5,7-9,13H,4,6,10-12H2,1-2H3,(H,21,22)(H2,23,24,27)
• InChIKey: MSVNABJJVVTLAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea
• IUPAC传统名: 3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea
• 别名: N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.435321
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.85514736
• LogD (pH = 7.4): 1.937524
• Log P: 2.107993
• 摩尔折射率: 107.8904 cm^3
• 极化性: 39.389523 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.4
• LOG S: -3.93
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6