N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 558990
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(nc(nc1N(Cc1cc(OC)ccc1)C)C(C)C)n(nc2)C
• Canonical SMILES: COc1cccc(c1)CN(c1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C18H23N5O/c1-12(2)16-20-17(15-10-19-23(4)18(15)21-16)22(3)11-13-7-6-8-14(9-13)24-5/h6-10,12H,11H2,1-5H3
• InChIKey: VETVAUXFELDBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N-[(3-methoxyphenyl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-N-(3-methoxybenzyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.816754
• LogD (pH = 7.4): 3.8897986
• Log P: 3.890815
• 摩尔折射率: 107.5497 cm^3
• 极化性: 36.326954 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.73
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5