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

• ChemBase编号: 729323
• 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)NCCc1n(cnn1)CCOC)cnn2C
• Canonical SMILES: COCCn1cnnc1CCNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C14H20N8O/c1-10-18-13(11-8-17-21(2)14(11)19-10)15-5-4-12-20-16-9-22(12)6-7-23-3/h8-9H,4-7H2,1-3H3,(H,15,18,19)
• InChIKey: IOGHFINVRWWFTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{2-[4-(2-methoxyethyl)-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: 19.123558
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5393576
• LogD (pH = 7.4): -0.5383195
• Log P: -0.5383063
• 摩尔折射率: 100.7879 cm^3
• 极化性: 32.170986 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: -0.51
• LOG S: -2.38
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 7