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

• ChemBase编号: 416850
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C15H19N5O3/c1-8-9-3-2-4-10(9)18-12(17-8)5-6-16-13(21)7-11-14(22)20-15(23)19-11/h11H,2-7H2,1H3,(H,16,21)(H2,19,20,22,23)
• InChIKey: IAYFYAKRPSCMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-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: 9.614004
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.41930667
• LogD (pH = 7.4): -0.42156085
• Log P: -0.41893426
• 摩尔折射率: 80.8302 cm^3
• 极化性: 30.842983 Å^3
• 极化表面积: 113.08 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: 3
• Log P: -0.96
• LOG S: -2.0
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 5