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

• ChemBase编号: 422511
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c1(ncnn1CC)C(Nc1c2c(nc(cc2C)C)ncn1)C
• Canonical SMILES: CCn1ncnc1C(Nc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C15H19N7/c1-5-22-15(18-8-19-22)11(4)21-14-12-9(2)6-10(3)20-13(12)16-7-17-14/h6-8,11H,5H2,1-4H3,(H,16,17,20,21)
• InChIKey: GINJHWMMZVLOEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.126199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6994104
• LogD (pH = 7.4): 1.7088523
• Log P: 1.7089741
• 摩尔折射率: 99.616 cm^3
• 极化性: 31.95519 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.08
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4