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

• ChemBase编号: 669066
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C13H15N5O3/c19-11(7-18-12(20)6-16-13(18)21)15-5-10-14-4-8-2-1-3-9(8)17-10/h4H,1-3,5-7H2,(H,15,19)(H,16,21)
• InChIKey: JDHHZOKLKFLPFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.323337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.94037074
• LogD (pH = 7.4): -0.940399
• Log P: -0.9403477
• 摩尔折射率: 71.9913 cm^3
• 极化性: 27.26853 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -1.66
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4