3-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 824272
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)NCCc2nc3c(c(n2)C)CCC3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H23N5O3/c1-13-16-6-3-7-17(16)24-18(22-13)8-9-21-19(26)23-14-4-2-5-15(12-14)25-10-11-28-20(25)27/h2,4-5,12H,3,6-11H2,1H3,(H2,21,23,26)
• InChIKey: XGEHJVBVROCCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.267417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4089649
• LogD (pH = 7.4): 2.4092996
• Log P: 2.4093044
• 摩尔折射率: 104.6638 cm^3
• 极化性: 39.115337 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.31
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5