1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 354665
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(onc1CCOC)C1CN(c2c3c(ncn2)CCC3)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H23N5O2/c1-23-9-7-15-20-17(24-21-15)12-4-3-8-22(10-12)16-13-5-2-6-14(13)18-11-19-16/h11-12H,2-10H2,1H3
• InChIKey: OZARSEMJSCDABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[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}-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2125819
• LogD (pH = 7.4): 2.5269606
• Log P: 2.5329576
• 摩尔折射率: 92.398 cm^3
• 极化性: 33.606655 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.64
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5