3-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 642575
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C17H23N5O4/c1-10-18-12(7-13(23)19-10)11-5-4-6-21(8-11)14(24)9-22-15(25)17(2,3)20-16(22)26/h7,11H,4-6,8-9H2,1-3H3,(H,20,26)(H,18,19,23)
• InChIKey: XGAQEAJFXHXFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-{2-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-2-oxoethyl}-5,5-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.036756
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.43700805
• LogD (pH = 7.4): 0.43692112
• Log P: 0.43702045
• 摩尔折射率: 92.667 cm^3
• 极化性: 35.302322 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.21
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 3