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

• ChemBase编号: 847836
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12c(c(nc(n1)CCC)NCc1c(c(c(cn1)C)OC)C)cnn2C
• Canonical SMILES: CCCc1nc(NCc2ncc(c(c2C)OC)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H24N6O/c1-6-7-15-22-17(13-9-21-24(4)18(13)23-15)20-10-14-12(3)16(25-5)11(2)8-19-14/h8-9H,6-7,10H2,1-5H3,(H,20,22,23)
• InChIKey: TUYHXZDHPZPBOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.687717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4875853
• LogD (pH = 7.4): 3.041561
• Log P: 3.0535583
• 摩尔折射率: 110.7447 cm^3
• 极化性: 37.118565 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.91
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6