6-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-9H-purin-2-amine

• ChemBase编号: 783835
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(n2nnc(c2)C2CCCC2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)n2nnc(c2)C2CCCC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C17H23N9/c18-17-21-15-14(19-10-20-15)16(22-17)25-7-5-12(6-8-25)26-9-13(23-24-26)11-3-1-2-4-11/h9-12H,1-8H2,(H3,18,19,20,21,22)
• InChIKey: ATSWDCAVUVWINX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-9H-purin-2-amine
• IUPAC传统名: 6-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]-9H-purin-2-amine
• 别名: 6-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-9H-purin-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.705844
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9126536
• LogD (pH = 7.4): 1.9110522
• Log P: 1.9129876
• 摩尔折射率: 110.948 cm^3
• 极化性: 36.824203 Å^3
• 极化表面积: 114.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.47
• 极化表面积: 114.43 Å^2