N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 532470
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(NC3c4c(OC(C3)(C)C)cc(cc4)OC)ncnc1n(nc2C)C
• Canonical SMILES: COc1ccc2c(c1)OC(CC2Nc1ncnc2c1c(C)nn2C)(C)C
• InChI: InChI=1S/C19H23N5O2/c1-11-16-17(20-10-21-18(16)24(4)23-11)22-14-9-19(2,3)26-15-8-12(25-5)6-7-13(14)15/h6-8,10,14H,9H2,1-5H3,(H,20,21,22)
• InChIKey: KSAAUEZTSHLGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.383644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2849411
• LogD (pH = 7.4): 2.0845702
• Log P: 2.1170254
• 摩尔折射率: 112.1674 cm^3
• 极化性: 38.11722 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: 3.32
• LOG S: -4.61
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 3