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

• ChemBase编号: 610041
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H22N6O/c1-11-8-12(2)21-17-16(11)18(20-10-19-17)24-6-4-14(5-7-24)9-15-22-13(3)23-25-15/h8,10,14H,4-7,9H2,1-3H3
• InChIKey: GXGXDWVFRWXAHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9720995
• LogD (pH = 7.4): 2.980402
• Log P: 2.9805088
• 摩尔折射率: 98.6437 cm^3
• 极化性: 35.86609 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.69
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 3