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

• ChemBase编号: 857972
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2nc(ncc2CC)C)CC1)CCC
• Canonical SMILES: CCCC1(NC(=O)NC1=O)C1CCN(CC1)c1nc(C)ncc1CC
• InChI: InChI=1S/C18H27N5O2/c1-4-8-18(16(24)21-17(25)22-18)14-6-9-23(10-7-14)15-13(5-2)11-19-12(3)20-15/h11,14H,4-10H2,1-3H3,(H2,21,22,24,25)
• InChIKey: PREWMEXYUYANSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.177026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9975789
• LogD (pH = 7.4): 2.6344695
• Log P: 2.6551528
• 摩尔折射率: 96.6417 cm^3
• 极化性: 36.291607 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5