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

• ChemBase编号: 767433
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12c(N3CC(c4nc(no4)CCOC)CCC3)ncnc1nc(cc2C)C
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C19H24N6O2/c1-12-9-13(2)22-17-16(12)18(21-11-20-17)25-7-4-5-14(10-25)19-23-15(24-27-19)6-8-26-3/h9,11,14H,4-8,10H2,1-3H3
• InChIKey: OCBDXBYAIUDZDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8878293
• LogD (pH = 7.4): 2.8960447
• Log P: 2.8961506
• 摩尔折射率: 105.0674 cm^3
• 极化性: 38.41472 Å^3
• 极化表面积: 90.06 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: 0
• Log P: 0.87
• LOG S: -2.63
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 5