1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 722506
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c12nc(nc(c1cnn2C)NCc1cc2c(OC(C2)C)cc1)c1ccncc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C21H20N6O/c1-13-9-16-10-14(3-4-18(16)28-13)11-23-20-17-12-24-27(2)21(17)26-19(25-20)15-5-7-22-8-6-15/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,25,26)
• InChIKey: AUYYNNWHFGVGTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.529951
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.109246
• LogD (pH = 7.4): 3.1113198
• Log P: 3.1113462
• 摩尔折射率: 130.4717 cm^3
• 极化性: 41.297005 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.72
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4