5-[(4-fluorophenyl)methyl]-5-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 773933
• 分子式: C21H21FN6O2
• 平均质量: 408.4288432
• 单一同位素质量: 408.17100216
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2c3c(ncn2)[nH]cc3)CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccc(cc1)F)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H21FN6O2/c22-15-3-1-13(2-4-15)11-21(19(29)26-20(30)27-21)14-6-9-28(10-7-14)18-16-5-8-23-17(16)24-12-25-18/h1-5,8,12,14H,6-7,9-11H2,(H,23,24,25)(H2,26,27,29,30)
• InChIKey: DIROBJHRHBZKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-5-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-5-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.889927
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0078475
• LogD (pH = 7.4): 2.3124766
• Log P: 2.5092282
• 摩尔折射率: 109.1246 cm^3
• 极化性: 41.05487 Å^3
• 极化表面积: 103.01 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: 1.99
• LOG S: -3.88
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4