5-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 467374
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2nc(nc(c2)C)N)CC1)CCC
• Canonical SMILES: CCCC1(NC(=O)NC1=O)C1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C16H24N6O2/c1-3-6-16(13(23)20-15(24)21-16)11-4-7-22(8-5-11)12-9-10(2)18-14(17)19-12/h9,11H,3-8H2,1-2H3,(H2,17,18,19)(H2,20,21,23,24)
• InChIKey: RNXWYLAXFAHMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.175333
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6504086
• LogD (pH = 7.4): 0.48324725
• Log P: 1.1922972
• 摩尔折射率: 91.613 cm^3
• 极化性: 33.853996 Å^3
• 极化表面积: 113.24 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: 4
• 质子供体: 3
• Log P: 1.32
• LOG S: -2.75
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4