[5-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 651497
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c12c(N3CC(c4n(c(nn4)CO)C)CCC3)nc(nc1oc(n2)C)C
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)c1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C16H21N7O2/c1-9-17-15(13-16(18-9)25-10(2)19-13)23-6-4-5-11(7-23)14-21-20-12(8-24)22(14)3/h11,24H,4-8H2,1-3H3
• InChIKey: ONOQGCQEABXMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: {5-[1-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.828046
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.40328574
• LogD (pH = 7.4): 0.40347725
• Log P: 0.40347984
• 摩尔折射率: 93.4407 cm^3
• 极化性: 34.273144 Å^3
• 极化表面积: 105.99 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: 7
• 质子供体: 1
• Log P: -1.68
• LOG S: -3.26
• 极化表面积: 105.99 Å^2
• 可自由旋转的化学键: 3