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

• ChemBase编号: 627171
• 分子式: C15H22N8O
• 平均质量: 330.38818
• 单一同位素质量: 330.19165736
• SMILES: c12c(NC(c3n(cnn3)CCCOC)C)ncnc1n(nc2C)C
• Canonical SMILES: COCCCn1cnnc1C(Nc1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C15H22N8O/c1-10-12-13(16-8-17-15(12)22(3)21-10)19-11(2)14-20-18-9-23(14)6-5-7-24-4/h8-9,11H,5-7H2,1-4H3,(H,16,17,19)
• InChIKey: CBQCXQHLNBXPDR-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}-1,3-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}-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.122086
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2328575
• LogD (pH = 7.4): -0.44465366
• Log P: -0.4133163
• 摩尔折射率: 105.4149 cm^3
• 极化性: 34.076576 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: 0.15
• LOG S: -3.05
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 7