5-[(4-fluorophenyl)methyl]-5-[1-(9H-purin-6-yl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 865942
• 分子式: C20H20FN7O2
• 平均质量: 409.4169032
• 单一同位素质量: 409.16625114
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2c3c([nH]cn3)ncn2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NC(=O)NC1(Cc1ccc(cc1)F)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H20FN7O2/c21-14-3-1-12(2-4-14)9-20(18(29)26-19(30)27-20)13-5-7-28(8-6-13)17-15-16(23-10-22-15)24-11-25-17/h1-4,10-11,13H,5-9H2,(H,22,23,24,25)(H2,26,27,29,30)
• InChIKey: OZFRJQXEDATWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-5-[1-(9H-purin-6-yl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-5-[1-(9H-purin-6-yl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-5-[1-(9H-purin-6-yl)piperidin-4-yl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.554494
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5846299
• LogD (pH = 7.4): 1.6904429
• Log P: 1.6967245
• 摩尔折射率: 106.9486 cm^3
• 极化性: 40.21059 Å^3
• 极化表面积: 115.9 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: 3
• Log P: 2.27
• LOG S: -4.12
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 4