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

• ChemBase编号: 555028
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c12nc(oc1ncnc2NCC1(c2cc(F)ccc2)CCOCC1)C
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C18H19FN4O2/c1-12-23-15-16(21-11-22-17(15)25-12)20-10-18(5-7-24-8-6-18)13-3-2-4-14(19)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,20,21,22)
• InChIKey: BCXRGBVVIZQQAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.054266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0301416
• LogD (pH = 7.4): 2.0304077
• Log P: 2.030411
• 摩尔折射率: 92.291 cm^3
• 极化性: 34.512054 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: 2.19
• LOG S: -4.89
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4