1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 821379
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(c(nc(n1)CCC)NCc1cc3c(OC(C3)C)cc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2ccc3c(c2)CC(O3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N5O/c1-4-5-17-22-18(15-11-21-24(3)19(15)23-17)20-10-13-6-7-16-14(9-13)8-12(2)25-16/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,20,22,23)
• InChIKey: JYOZYGZERNVAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.752243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4365726
• LogD (pH = 7.4): 3.569001
• Log P: 3.570983
• 摩尔折射率: 111.0698 cm^3
• 极化性: 37.360336 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 3.32
• LOG S: -5.28
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5