4,5-dimethyl-6-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine

• ChemBase编号: 711371
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c12c(noc2CCN(c2c(c(ncn2)C)C)C1)c1ccccc1
• Canonical SMILES: Cc1ncnc(c1C)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C18H18N4O/c1-12-13(2)19-11-20-18(12)22-9-8-16-15(10-22)17(21-23-16)14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3
• InChIKey: SWNWVTNJDFJGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine
• 别名: 5-(5,6-dimethylpyrimidin-4-yl)-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.80263
• LogD (pH = 7.4): 3.2403595
• Log P: 3.2503107
• 摩尔折射率: 91.2134 cm^3
• 极化性: 34.449207 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.46
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2