6-(methoxymethyl)-1-methyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 849101
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12c(c(nc(n1)COC)NCc1cc(no1)CC(C)C)cnn2C
• Canonical SMILES: COCc1nc(NCc2onc(c2)CC(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H22N6O2/c1-10(2)5-11-6-12(24-21-11)7-17-15-13-8-18-22(3)16(13)20-14(19-15)9-23-4/h6,8,10H,5,7,9H2,1-4H3,(H,17,19,20)
• InChIKey: XUQWLMSTWOUEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-1-methyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-1-methyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(3-isobutyl-5-isoxazolyl)methyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.931468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.941581
• LogD (pH = 7.4): 1.9425957
• Log P: 1.9426087
• 摩尔折射率: 103.7912 cm^3
• 极化性: 34.196568 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.81
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 7