2-(4-fluorophenoxymethyl)-5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 854354
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(C(=O)N2CC(CC2)COC)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: COCC1CCN(C1)C(=O)c1cnc(nc1O)COc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O4/c1-25-10-12-6-7-22(9-12)18(24)15-8-20-16(21-17(15)23)11-26-14-4-2-13(19)3-5-14/h2-5,8,12H,6-7,9-11H2,1H3,(H,20,21,23)
• InChIKey: FFQIUXLNDYVLGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-[(4-fluorophenoxy)methyl]-5-{[3-(methoxymethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.566691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4031928
• LogD (pH = 7.4): 2.402909
• Log P: 2.4031966
• 摩尔折射率: 93.2851 cm^3
• 极化性: 34.88326 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.37
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 6