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

• ChemBase编号: 508589
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCC(O)CC)cnn2C
• Canonical SMILES: CCC(CNc1nc(CCc2ccccc2)nc2c1cnn2C)O
• InChI: InChI=1S/C18H23N5O/c1-3-14(24)11-19-17-15-12-20-23(2)18(15)22-16(21-17)10-9-13-7-5-4-6-8-13/h4-8,12,14,24H,3,9-11H2,1-2H3,(H,19,21,22)
• InChIKey: CDBANBGLZMSBSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.889749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.817679
• LogD (pH = 7.4): 2.9654953
• Log P: 2.9677503
• 摩尔折射率: 107.5957 cm^3
• 极化性: 36.196842 Å^3
• 极化表面积: 75.86 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.79
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7