1-methyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 725410
• 分子式: C16H24N8
• 平均质量: 328.41536
• 单一同位素质量: 328.21239281
• SMILES: c12nc(nc(c1cnn2C)NC(c1ncnn1C)C(C)C)C(C)C
• Canonical SMILES: CC(c1nc(NC(c2ncnn2C)C(C)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C16H24N8/c1-9(2)12(16-17-8-19-24(16)6)20-14-11-7-18-23(5)15(11)22-13(21-14)10(3)4/h7-10,12H,1-6H3,(H,20,21,22)
• InChIKey: JKLHJWKYBWCBPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.13744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6226456
• LogD (pH = 7.4): 2.622803
• Log P: 2.6228049
• 摩尔折射率: 117.7457 cm^3
• 极化性: 35.190002 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.69
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5