N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 338359
• 分子式: C13H17N7O2
• 平均质量: 303.31978
• 单一同位素质量: 303.14437282
• SMILES: c12c(c(nc(n1)COC)NCc1nnc(o1)CC)cnn2C
• Canonical SMILES: COCc1nc(NCc2nnc(o2)CC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H17N7O2/c1-4-10-18-19-11(22-10)6-14-12-8-5-15-20(2)13(8)17-9(16-12)7-21-3/h5H,4,6-7H2,1-3H3,(H,14,16,17)
• InChIKey: UHQOIPHOJOJOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.075088
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.033262447
• LogD (pH = 7.4): -0.032286517
• Log P: -0.032274053
• 摩尔折射率: 93.4239 cm^3
• 极化性: 29.698263 Å^3
• 极化表面积: 103.78 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: -0.07
• LOG S: -2.66
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 6