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

• ChemBase编号: 387703
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C16H20N6O/c1-9-6-17-12(10(2)14(9)23-5)7-18-15-13-11(3)21-22(4)16(13)20-8-19-15/h6,8H,7H2,1-5H3,(H,18,19,20)
• InChIKey: WQSXLIIGEPKQHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.390675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27385342
• LogD (pH = 7.4): 1.4774417
• Log P: 1.5199853
• 摩尔折射率: 101.4839 cm^3
• 极化性: 33.438286 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.13
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4