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

• ChemBase编号: 565194
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)NCCc2nc3c(c(n2)C)CCC3)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCCC1=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H25N5O2/c1-14-17-4-2-5-18(17)25-19(23-14)11-12-22-21(28)24-15-7-9-16(10-8-15)26-13-3-6-20(26)27/h7-10H,2-6,11-13H2,1H3,(H2,22,24,28)
• InChIKey: SOWWYVHVYCBIBZ-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-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.720189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1562362
• LogD (pH = 7.4): 2.1565711
• Log P: 2.1565754
• 摩尔折射率: 107.9045 cm^3
• 极化性: 40.237396 Å^3
• 极化表面积: 87.22 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: 1.94
• LOG S: -3.62
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5