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

• ChemBase编号: 445100
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C15H18N6O2/c1-9-6-10(2)19-15-13(9)14(17-8-18-15)16-5-4-12-20-11(7-22-3)21-23-12/h6,8H,4-5,7H2,1-3H3,(H,16,17,18,19)
• InChIKey: CKDLLVIYRYVOOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.642334
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.55955
• LogD (pH = 7.4): 1.5704567
• Log P: 1.5705976
• 摩尔折射率: 88.6893 cm^3
• 极化性: 31.871387 Å^3
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.9
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 6