N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 739656
• 分子式: C15H22N8O
• 平均质量: 330.38818
• 单一同位素质量: 330.19165736
• SMILES: c12c(c(nc(n1)C)NC(c1n(cnn1)CCCOC)C)cnn2C
• Canonical SMILES: COCCCn1cnnc1C(Nc1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C15H22N8O/c1-10(14-21-16-9-23(14)6-5-7-24-4)18-13-12-8-17-22(3)15(12)20-11(2)19-13/h8-10H,5-7H2,1-4H3,(H,18,19,20)
• InChIKey: JUTYDWDSIOTMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.394102
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3125029
• LogD (pH = 7.4): -0.13435954
• Log P: -0.13153537
• 摩尔折射率: 105.4478 cm^3
• 极化性: 34.07769 Å^3
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.71
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 7