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

• ChemBase编号: 846776
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c12c(c(nc(n1)COC)NCc1cc(no1)c1cc(OC)ccc1)cnn2C
• Canonical SMILES: COCc1nc(NCc2onc(c2)c2cccc(c2)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H20N6O3/c1-25-19-15(10-21-25)18(22-17(23-19)11-26-2)20-9-14-8-16(24-28-14)12-5-4-6-13(7-12)27-3/h4-8,10H,9,11H2,1-3H3,(H,20,22,23)
• InChIKey: NBXOENUXYKBANL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.93083
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2116995
• LogD (pH = 7.4): 2.2127113
• Log P: 2.2127242
• 摩尔折射率: 116.6506 cm^3
• 极化性: 40.35304 Å^3
• 极化表面积: 100.12 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: 7
• 质子供体: 1
• Log P: 0.91
• LOG S: -3.36
• 极化表面积: 100.12 Å^2
• 可自由旋转的化学键: 7