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

• ChemBase编号: 835751
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(c(nc(n1)CC)NCc1cc3c(OC(C3)C)cc1)cnn2C
• Canonical SMILES: CCc1nc(NCc2ccc3c(c2)CC(O3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H21N5O/c1-4-16-21-17(14-10-20-23(3)18(14)22-16)19-9-12-5-6-15-13(8-12)7-11(2)24-15/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,19,21,22)
• InChIKey: FKAXESYTPMNXMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.757929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.006419
• LogD (pH = 7.4): 3.14859
• Log P: 3.1507437
• 摩尔折射率: 106.4688 cm^3
• 极化性: 35.51853 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.94
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4