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

• ChemBase编号: 560492
• 分子式: C19H21FN6O3
• 平均质量: 400.4068432
• 单一同位素质量: 400.16591678
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2nc(nc(c2)O)N)CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccc(cc1)F)C1CCN(CC1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C19H21FN6O3/c20-13-3-1-11(2-4-13)10-19(16(28)24-18(29)25-19)12-5-7-26(8-6-12)14-9-15(27)23-17(21)22-14/h1-4,9,12H,5-8,10H2,(H3,21,22,23,27)(H2,24,25,28,29)
• InChIKey: QCDGSYPJZVLKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-amino-6-hydroxypyrimidin-4-yl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-amino-6-hydroxypyrimidin-4-yl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2-amino-6-hydroxypyrimidin-4-yl)piperidin-4-yl]-5-(4-fluorobenzyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.831248
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.1817884
• LogD (pH = 7.4): 2.1821444
• Log P: 2.1837566
• 摩尔折射率: 105.0263 cm^3
• 极化性: 38.352203 Å^3
• 极化表面积: 133.47 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: 5
• 质子供体: 4
• Log P: 0.72
• LOG S: -2.73
• 极化表面积: 133.47 Å^2
• 可自由旋转的化学键: 4