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

• ChemBase编号: 526016
• 分子式: C20H23FN6O2
• 平均质量: 398.4340232
• 单一同位素质量: 398.18665223
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2nc(nc(c2)C)N)CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccc(cc1)F)C1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H23FN6O2/c1-12-10-16(24-18(22)23-12)27-8-6-14(7-9-27)20(17(28)25-19(29)26-20)11-13-2-4-15(21)5-3-13/h2-5,10,14H,6-9,11H2,1H3,(H2,22,23,24)(H2,25,26,28,29)
• InChIKey: GBIUORDLTOVGPX-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-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-5-(4-fluorobenzyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.877542
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.18151793
• LogD (pH = 7.4): 1.3143573
• Log P: 1.9247781
• 摩尔折射率: 107.3234 cm^3
• 极化性: 39.44752 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: 2.0
• LOG S: -3.81
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4