N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 382223
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(onc1CCNc1c2c(nc(cc2C)C)ncn1)C1CCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H20N6O/c1-10-8-11(2)21-16-14(10)15(19-9-20-16)18-7-6-13-22-17(24-23-13)12-4-3-5-12/h8-9,12H,3-7H2,1-2H3,(H,18,19,20,21)
• InChIKey: BAKXIGRXFDVKAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.673845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9245532
• LogD (pH = 7.4): 2.935463
• Log P: 2.9356039
• 摩尔折射率: 94.2361 cm^3
• 极化性: 34.02839 Å^3
• 极化表面积: 89.62 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: 1
• Log P: 1.56
• LOG S: -2.9
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5