2-cyclopropyl-6-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidin-4-ol

• ChemBase编号: 361978
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c12c(noc1CCN(C2)Cc1nc(nc(c1)O)C1CC1)c1c(F)cccc1
• Canonical SMILES: Oc1cc(CN2CCc3c(C2)c(no3)c2ccccc2F)nc(n1)C1CC1
• InChI: InChI=1S/C20H19FN4O2/c21-16-4-2-1-3-14(16)19-15-11-25(8-7-17(15)27-24-19)10-13-9-18(26)23-20(22-13)12-5-6-12/h1-4,9,12H,5-8,10-11H2,(H,22,23,26)
• InChIKey: GHPLVEFBYHZCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-6-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidin-4-ol
• 别名: 2-cyclopropyl-6-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.905804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.506693
• LogD (pH = 7.4): 3.7891707
• Log P: 3.7942927
• 摩尔折射率: 99.3935 cm^3
• 极化性: 38.141582 Å^3
• 极化表面积: 75.28 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: 1
• Log P: 0.78
• LOG S: -1.53
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4