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

• ChemBase编号: 835190
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c12nc(nc(c1cnn2C)NC(c1n(cnn1)CCOC)C)C(C)C
• Canonical SMILES: COCCn1cnnc1C(Nc1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C16H24N8O/c1-10(2)13-20-14(12-8-18-23(4)16(12)21-13)19-11(3)15-22-17-9-24(15)6-7-25-5/h8-11H,6-7H2,1-5H3,(H,19,20,21)
• InChIKey: RKRZINMMFGIMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.353861
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9808134
• LogD (pH = 7.4): 0.98103774
• Log P: 0.9810406
• 摩尔折射率: 109.7838 cm^3
• 极化性: 35.911556 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: 0.42
• LOG S: -2.07
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 7