5-(3-methylbutyl)-5-{1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 540032
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(c2c(C(C)C)cncn2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)c1ncncc1C(C)C)C
• InChI: InChI=1S/C20H31N5O2/c1-13(2)5-8-20(18(26)23-19(27)24-20)15-6-9-25(10-7-15)17-16(14(3)4)11-21-12-22-17/h11-15H,5-10H2,1-4H3,(H2,23,24,26,27)
• InChIKey: FSLWXXZDYVXHOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-5-{1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-isopropylpyrimidin-4-yl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-[1-(5-isopropylpyrimidin-4-yl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.180041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0576854
• LogD (pH = 7.4): 3.185026
• Log P: 3.187664
• 摩尔折射率: 105.7155 cm^3
• 极化性: 40.038242 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.45
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6