4-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 473974
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCC(n2nnc(c2)C2CCCC2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)n2nnc(c2)C2CCCC2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C17H23N9/c18-17-20-15-13(9-19-23-15)16(21-17)25-7-5-12(6-8-25)26-10-14(22-24-26)11-3-1-2-4-11/h9-12H,1-8H2,(H3,18,19,20,21,23)
• InChIKey: AUYOIIJVYPMQLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.619858
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0385952
• LogD (pH = 7.4): 1.3720963
• Log P: 1.9497913
• 摩尔折射率: 112.0526 cm^3
• 极化性: 36.81607 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.54
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 3