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

• ChemBase编号: 533279
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C16H20N6O2/c1-9-14-15(17-10(2)18-16(14)24-20-9)22-6-4-12(5-7-22)8-13-19-11(3)23-21-13/h12H,4-8H2,1-3H3
• InChIKey: ZDZREHYMHXDMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 3,6-dimethyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}isoxazolo[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): 2.451458
• LogD (pH = 7.4): 2.4515736
• Log P: 2.4515753
• 摩尔折射率: 90.4551 cm^3
• 极化性: 32.82634 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: -0.16
• LOG S: -4.76
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3