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

• ChemBase编号: 454241
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c12nc(oc1ncnc2NCC1(c2ccc(cc2)F)COCC1)C
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C17H17FN4O2/c1-11-22-14-15(20-10-21-16(14)24-11)19-8-17(6-7-23-9-17)12-2-4-13(18)5-3-12/h2-5,10H,6-9H2,1H3,(H,19,20,21)
• InChIKey: GYNVVYOERJJUBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.946764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7414808
• LogD (pH = 7.4): 1.7417465
• Log P: 1.7417499
• 摩尔折射率: 87.536 cm^3
• 极化性: 32.67844 Å^3
• 极化表面积: 73.07 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: 2.07
• LOG S: -3.36
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4