methyl 2-{methyl[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}acetate

• ChemBase编号: 380421
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(nc(nc1N(CC(=O)OC)C)CCc1ccccc1)n(nc2)C
• Canonical SMILES: COC(=O)CN(c1nc(CCc2ccccc2)nc2c1cnn2C)C
• InChI: InChI=1S/C18H21N5O2/c1-22(12-16(24)25-3)17-14-11-19-23(2)18(14)21-15(20-17)10-9-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3
• InChIKey: DLMMXEUJICNXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{methyl[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}acetate
• IUPAC传统名: methyl 2-{methyl[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}acetate
• 别名: methyl N-methyl-N-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]glycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.011682
• LogD (pH = 7.4): 3.0118444
• Log P: 3.0118465
• 摩尔折射率: 107.4491 cm^3
• 极化性: 36.344234 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.12
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7