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

• ChemBase编号: 862151
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: c12nc(oc1ncnc2NCC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C13H18N4O3/c1-9-17-10-11(15-8-16-12(10)20-9)14-6-13(7-18)2-4-19-5-3-13/h8,18H,2-7H2,1H3,(H,14,15,16)
• InChIKey: AOVNBQMJAWLFKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02942
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5271363
• LogD (pH = 7.4): -0.5268694
• Log P: -0.52686596
• 摩尔折射率: 73.7543 cm^3
• 极化性: 27.823206 Å^3
• 极化表面积: 93.3 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: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -1.11
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 4