1-methyl-N-(oxolan-2-ylmethyl)-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 318320
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCC1OCCC1)cnn2C
• Canonical SMILES: Cn1ncc2c1nc(CCc1ccccc1)nc2NCC1CCCO1
• InChI: InChI=1S/C19H23N5O/c1-24-19-16(13-21-24)18(20-12-15-8-5-11-25-15)22-17(23-19)10-9-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,20,22,23)
• InChIKey: JPOWXUVAXRBXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(oxolan-2-ylmethyl)-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-(oxolan-2-ylmethyl)-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-(2-phenylethyl)-N-(tetrahydro-2-furanylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.756088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9227889
• LogD (pH = 7.4): 3.070457
• Log P: 3.0727098
• 摩尔折射率: 110.6153 cm^3
• 极化性: 37.382458 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.65
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6