N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 564102
• 分子式: C16H23N9
• 平均质量: 341.41412
• 单一同位素质量: 341.20764178
• SMILES: n1c(n(nc1C)CCNC1CCN(c2c3c([nH]cn3)ncn2)CC1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H23N9/c1-11-22-12(2)25(23-11)8-5-17-13-3-6-24(7-4-13)16-14-15(19-9-18-14)20-10-21-16/h9-10,13,17H,3-8H2,1-2H3,(H,18,19,20,21)
• InChIKey: IMYVTKAWWUVUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.096146
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1479173
• LogD (pH = 7.4): -2.0323806
• Log P: -0.2471114
• 摩尔折射率: 107.7155 cm^3
• 极化性: 36.00877 Å^3
• 极化表面积: 100.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.06
• 极化表面积: 100.44 Å^2
• 可自由旋转的化学键: 5