3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 681416
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1ccc(N2C(=O)CCC2C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1C(C)CCC1=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H25N5O3/c1-13-12-15(3)24(20(28)22-13)11-10-21-19(27)23-16-5-7-17(8-6-16)25-14(2)4-9-18(25)26/h5-8,12,14H,4,9-11H2,1-3H3,(H2,21,23,27)
• InChIKey: UBRAASAZKWNBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.706863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7103334
• LogD (pH = 7.4): 0.7103334
• Log P: 0.71033365
• 摩尔折射率: 108.0895 cm^3
• 极化性: 39.903362 Å^3
• 极化表面积: 94.11 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: 0.48
• LOG S: -2.4
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5