N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 764830
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(c(nc(n1)C)NC1c3c(OC(C1)(C)C)ccc(c3)OC)cnn2C
• Canonical SMILES: COc1ccc2c(c1)C(Nc1nc(C)nc3c1cnn3C)CC(O2)(C)C
• InChI: InChI=1S/C19H23N5O2/c1-11-21-17(14-10-20-24(4)18(14)22-11)23-15-9-19(2,3)26-16-7-6-12(25-5)8-13(15)16/h6-8,10,15H,9H2,1-5H3,(H,21,22,23)
• InChIKey: ICBLLCYCEOQEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.704662
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1997352
• LogD (pH = 7.4): 2.3859987
• Log P: 2.3889832
• 摩尔折射率: 112.2003 cm^3
• 极化性: 38.11747 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.42
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 3