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

• ChemBase编号: 743698
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12c(c(nc(n1)C)NCc1c(nc(cc1C)C)OC)cnn2C
• Canonical SMILES: COc1nc(C)cc(c1CNc1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C16H20N6O/c1-9-6-10(2)19-16(23-5)12(9)7-17-14-13-8-18-22(4)15(13)21-11(3)20-14/h6,8H,7H2,1-5H3,(H,17,20,21)
• InChIKey: ZDOCPGFCCXDYSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.514874
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9250914
• LogD (pH = 7.4): 2.1489801
• Log P: 2.1525347
• 摩尔折射率: 101.9028 cm^3
• 极化性: 33.441757 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: 1.87
• LOG S: -3.08
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4