4-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 575240
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: c12c(noc1CCN(C2)Cc1nc(ncc1)C(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(c1nccc(n1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H20F2N4O/c1-12(2)20-23-7-5-14(24-20)10-26-8-6-18-15(11-26)19(25-27-18)13-3-4-16(21)17(22)9-13/h3-5,7,9,12H,6,8,10-11H2,1-2H3
• InChIKey: NIOLZZZAWVNEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-isopropylpyrimidine
• 别名: 3-(3,4-difluorophenyl)-5-[(2-isopropylpyrimidin-4-yl)methyl]-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): 3.3694522
• LogD (pH = 7.4): 4.043636
• Log P: 4.064773
• 摩尔折射率: 99.1177 cm^3
• 极化性: 37.918835 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 1.44
• LOG S: -2.12
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4