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

• ChemBase编号: 653718
• 分子式: C15H21N9
• 平均质量: 327.38754
• 单一同位素质量: 327.19199172
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(n2nnc(c2)CCC)CC1
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C15H21N9/c1-2-3-10-8-24(22-21-10)11-4-6-23(7-5-11)14-12-13(18-9-17-12)19-15(16)20-14/h8-9,11H,2-7H2,1H3,(H3,16,17,18,19,20)
• InChIKey: UAGKQXJEXGZUDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.705844
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3888239
• LogD (pH = 7.4): 1.3872231
• Log P: 1.3891585
• 摩尔折射率: 103.5747 cm^3
• 极化性: 33.874073 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: 1.48
• LOG S: -2.85
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 4