3-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 859073
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2cc(NC(=O)NCc3c(nc(cc3C)C)OC)ccc2)C(=O)CCC1C
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Nc1cccc(c1)N1C(C)CCC1=O)C
• InChI: InChI=1S/C21H26N4O3/c1-13-10-14(2)23-20(28-4)18(13)12-22-21(27)24-16-6-5-7-17(11-16)25-15(3)8-9-19(25)26/h5-7,10-11,15H,8-9,12H2,1-4H3,(H2,22,24,27)
• InChIKey: CGMAWZGJXFTSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.25247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.408303
• LogD (pH = 7.4): 2.4344747
• Log P: 2.4348197
• 摩尔折射率: 108.6525 cm^3
• 极化性: 40.770275 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.48
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5