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

• ChemBase编号: 408895
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c12c(noc1CCN(C2)Cc1nc(nc(c1)O)C1CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Oc1cc(CN2CCc3c(C2)c(no3)c2ccc3c(c2)OCO3)nc(n1)C1CC1
• InChI: InChI=1S/C21H20N4O4/c26-19-8-14(22-21(23-19)12-1-2-12)9-25-6-5-16-15(10-25)20(24-29-16)13-3-4-17-18(7-13)28-11-27-17/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,22,23,26)
• InChIKey: SDQKIXVEXYMUOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.905807
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9321055
• LogD (pH = 7.4): 3.3261387
• Log P: 3.3344207
• 摩尔折射率: 104.944 cm^3
• 极化性: 40.947678 Å^3
• 极化表面积: 93.74 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: 8
• 质子供体: 1
• Log P: 0.13
• LOG S: -1.16
• 极化表面积: 93.74 Å^2
• 可自由旋转的化学键: 4