N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 342108
• 分子式: C17H13FN4O2
• 平均质量: 324.3091232
• 单一同位素质量: 324.1022539
• SMILES: c12nc(oc1ncnc2NCc1oc(cc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1ccc(o1)CNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C17H13FN4O2/c1-10-22-15-16(20-9-21-17(15)23-10)19-8-13-6-7-14(24-13)11-2-4-12(18)5-3-11/h2-7,9H,8H2,1H3,(H,19,20,21)
• InChIKey: IGNJKZKDBFLQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-{[5-(4-fluorophenyl)-2-furyl]methyl}-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.284295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4485176
• LogD (pH = 7.4): 2.4487624
• Log P: 2.4487658
• 摩尔折射率: 86.5216 cm^3
• 极化性: 33.196846 Å^3
• 极化表面积: 76.98 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: 1
• Log P: 2.67
• LOG S: -4.63
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4