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

• ChemBase编号: 627635
• 分子式: C14H20N8O
• 平均质量: 316.3616
• 单一同位素质量: 316.1760073
• SMILES: c12c(c(nc(n1)C)NCc1n(cnn1)CCCOC)cnn2C
• Canonical SMILES: COCCCn1cnnc1CNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C14H20N8O/c1-10-18-13(11-7-17-21(2)14(11)19-10)15-8-12-20-16-9-22(12)5-4-6-23-3/h7,9H,4-6,8H2,1-3H3,(H,15,18,19)
• InChIKey: LWSKSNLPCGAIMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.875015
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8466754
• LogD (pH = 7.4): -0.65904105
• Log P: -0.6560312
• 摩尔折射率: 100.9539 cm^3
• 极化性: 32.244606 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: -0.59
• LOG S: -2.31
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 7