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

• ChemBase编号: 442679
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(N3CC(c4nc(no4)CC(C)C)CCC3)nc(nc1oc(n2)C)C
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)c1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C18H24N6O2/c1-10(2)8-14-22-17(26-23-14)13-6-5-7-24(9-13)16-15-18(20-11(3)19-16)25-12(4)21-15/h10,13H,5-9H2,1-4H3
• InChIKey: HEHCXTCZHDUGMH-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}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 7-[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• Log P: 2.7
• LOG S: -4.11
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 98.2471 cm^3
• 极化性: 36.486225 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.714463
• LogD (pH = 7.4): 3.7144682
• Log P: 3.7144685