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

• ChemBase编号: 424368
• 分子式: C16H24N8
• 平均质量: 328.41536
• 单一同位素质量: 328.21239281
• SMILES: c1(n(cnn1)C(C)C)C(Nc1c2c(nc(n1)CCC)n(nc2)C)C
• Canonical SMILES: CCCc1nc(NC(c2nncn2C(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H24N8/c1-6-7-13-20-14(12-8-18-23(5)16(12)21-13)19-11(4)15-22-17-9-24(15)10(2)3/h8-11H,6-7H2,1-5H3,(H,19,20,21)
• InChIKey: BLMXEMKTGWHWFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.369212
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7437062
• LogD (pH = 7.4): 1.7439595
• Log P: 1.7439628
• 摩尔折射率: 107.9342 cm^3
• 极化性: 35.198685 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.85
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6