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

• ChemBase编号: 361722
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c12c(nc(cc2C)C)ncnc1N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(c1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C15H18N6O/c1-5-12-19-11(20-22-12)7-21(4)15-13-9(2)6-10(3)18-14(13)16-8-17-15/h6,8H,5,7H2,1-4H3
• InChIKey: XMQPMKNSKBWFGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8962862
• LogD (pH = 7.4): 2.9040487
• Log P: 2.9041486
• 摩尔折射率: 86.3982 cm^3
• 极化性: 31.152449 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.35
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4