1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 513589
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c12c(nc(nc1N1CCC(Cc3nc(on3)C)CC1)C)oc(n2)C
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)c1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C16H20N6O2/c1-9-17-15(14-16(18-9)23-10(2)20-14)22-6-4-12(5-7-22)8-13-19-11(3)24-21-13/h12H,4-8H2,1-3H3
• InChIKey: IYXKFZDCBJVMOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3828917
• LogD (pH = 7.4): 2.3828974
• Log P: 2.3828974
• 摩尔折射率: 89.1997 cm^3
• 极化性: 32.824127 Å^3
• 极化表面积: 93.97 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: 0
• Log P: -0.43
• LOG S: -4.76
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3