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

• ChemBase编号: 771226
• 分子式: C16H21N9
• 平均质量: 339.39824
• 单一同位素质量: 339.19199172
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(Cn2nnc(c2)C2CC2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)Cn2nnc(c2)C2CC2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C16H21N9/c17-16-19-14-12(6-18-22-14)15(20-16)24-5-1-2-10(7-24)8-25-9-13(21-23-25)11-3-4-11/h6,9-11H,1-5,7-8H2,(H3,17,18,19,20,22)
• InChIKey: WKZHVRDEXLKISY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.618641
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.65291584
• LogD (pH = 7.4): 0.98583245
• Log P: 1.5628114
• 摩尔折射率: 107.5698 cm^3
• 极化性: 34.981213 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.01
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 4