2-(2,5-dioxoimidazolidin-1-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide

• ChemBase编号: 565584
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C15H19N5O3/c1-9-10-3-2-4-11(10)19-12(18-9)5-6-16-13(21)8-20-14(22)7-17-15(20)23/h2-8H2,1H3,(H,16,21)(H,17,23)
• InChIKey: SYFBNUSNNYXIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.489618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54917943
• LogD (pH = 7.4): -0.5488787
• Log P: -0.54883945
• 摩尔折射率: 81.2822 cm^3
• 极化性: 30.842983 Å^3
• 极化表面积: 104.29 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: -0.79
• LOG S: -2.15
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5