N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 710750
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c12c(nc(nc2NCCc2nc(on2)C2CCCC2)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCCc2noc(n2)C2CCCC2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C16H20N6O2/c1-9-18-14(13-16(19-9)23-10(2)20-13)17-8-7-12-21-15(24-22-12)11-5-3-4-6-11/h11H,3-8H2,1-2H3,(H,17,18,19)
• InChIKey: HVNKQJQOWDKBCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.460928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7582233
• LogD (pH = 7.4): 2.7582314
• Log P: 2.7582314
• 摩尔折射率: 89.3931 cm^3
• 极化性: 32.82365 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.71
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5