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

• ChemBase编号: 538795
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: c12c(noc2CCN(c2nc(ncc2C)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1ncc(c(n1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H17F3N4O/c1-11-9-23-12(2)24-18(11)26-8-7-16-15(10-26)17(25-27-16)13-3-5-14(6-4-13)19(20,21)22/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: BUYYWRIFEYRYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-4-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine
• IUPAC传统名: 2,5-dimethyl-4-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine
• 别名: 5-(2,5-dimethylpyrimidin-4-yl)-3-[4-(trifluoromethyl)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): 4.0352764
• LogD (pH = 7.4): 4.6809855
• Log P: 4.701019
• 摩尔折射率: 97.22 cm^3
• 极化性: 35.46718 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.63
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2