(1-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 551326
• 分子式: C14H19N9
• 平均质量: 313.36096
• 单一同位素质量: 313.17634165
• SMILES: c12c(N3CC(Cn4nnc(c4)CN)CCC3)ncnc1[nH]cn2
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H19N9/c15-4-11-7-23(21-20-11)6-10-2-1-3-22(5-10)14-12-13(17-8-16-12)18-9-19-14/h7-10H,1-6,15H2,(H,16,17,18,19)
• InChIKey: QHRTUDUPFHGPGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.851242
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7049372
• LogD (pH = 7.4): -0.9330246
• Log P: -0.15217039
• 摩尔折射率: 97.7793 cm^3
• 极化性: 32.493393 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: 6
• 质子供体: 2
• Log P: -0.35
• LOG S: -1.49
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 4