5-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-methoxypyridine

• ChemBase编号: 672812
• 分子式: C13H12N4O2
• 平均质量: 256.25998
• 单一同位素质量: 256.09602564
• SMILES: c12c(c(nc(n1)C)c1cnc(cc1)OC)c(no2)C
• Canonical SMILES: COc1ccc(cn1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C13H12N4O2/c1-7-11-12(9-4-5-10(18-3)14-6-9)15-8(2)16-13(11)19-17-7/h4-6H,1-3H3
• InChIKey: HOASUROBGMKQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-methoxypyridine
• IUPAC传统名: 5-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-methoxypyridine
• 别名: 4-(6-methoxypyridin-3-yl)-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9083244
• LogD (pH = 7.4): 1.9084452
• Log P: 1.9084468
• 摩尔折射率: 69.0445 cm^3
• 极化性: 27.49285 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.8
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 2