N-[1-(4-ethoxyphenyl)ethyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 778183
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12c(c(nc(n1)CCC)NC(c1ccc(cc1)OCC)C)cnn2C
• Canonical SMILES: CCCc1nc(NC(c2ccc(cc2)OCC)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H25N5O/c1-5-7-17-22-18(16-12-20-24(4)19(16)23-17)21-13(3)14-8-10-15(11-9-14)25-6-2/h8-13H,5-7H2,1-4H3,(H,21,22,23)
• InChIKey: RCOFROXNARSBEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxyphenyl)ethyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(4-ethoxyphenyl)ethyl]-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(4-ethoxyphenyl)ethyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.144773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7615938
• LogD (pH = 7.4): 3.8870187
• Log P: 3.8888798
• 摩尔折射率: 112.5088 cm^3
• 极化性: 38.169537 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 3.7
• LOG S: -5.34
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7