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

• ChemBase编号: 763736
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C17H22N6O3/c1-10-14-15(18-11(2)19-17(14)26-21-10)23-7-4-5-12(9-23)16-20-13(22-25-16)6-8-24-3/h12H,4-9H2,1-3H3
• InChIKey: IPFDXKBNMKCARE-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}-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 4-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3671017
• LogD (pH = 7.4): 2.3672154
• Log P: 2.3672168
• 摩尔折射率: 96.8788 cm^3
• 极化性: 35.388767 Å^3
• 极化表面积: 103.2 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: 8
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.71
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 5