3-[1-(6-methylpyridin-2-yl)propan-2-yl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 638109
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)NC(Cc2nc(ccc2)C)C)cc1
• Canonical SMILES: CC(Cc1cccc(n1)C)NC(=O)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H24N4O2/c1-14-5-3-6-17(21-14)13-15(2)22-20(26)23-16-8-10-18(11-9-16)24-12-4-7-19(24)25/h3,5-6,8-11,15H,4,7,12-13H2,1-2H3,(H2,22,23,26)
• InChIKey: GVCBZKRTILDVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-methylpyridin-2-yl)propan-2-yl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(6-methylpyridin-2-yl)propan-2-yl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[1-methyl-2-(6-methylpyridin-2-yl)ethyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.695992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6167551
• LogD (pH = 7.4): 1.8001577
• Log P: 1.8030967
• 摩尔折射率: 101.0118 cm^3
• 极化性: 38.31823 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.02
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5