5-{3-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 364133
• 分子式: C15H21N7O3
• 平均质量: 347.37234
• 单一同位素质量: 347.17058757
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C15H21N7O3/c1-9-8-11(19-14(16)17-9)21-4-6-22(7-5-21)12(23)3-2-10-13(24)20-15(25)18-10/h8,10H,2-7H2,1H3,(H2,16,17,19)(H2,18,20,24,25)
• InChIKey: LJELQQGYSCDWLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[4-(2-amino-6-methyl-4-pyrimidinyl)-1-piperazinyl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• 极化表面积: 133.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.646721
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.0418272
• LogD (pH = 7.4): -1.8968478
• Log P: -1.3353395
• 摩尔折射率: 90.7103 cm^3
• 极化性: 33.316074 Å^3

Provided by Chembridge

• 极化表面积: 133.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: -1.6
• LOG S: -1.68