4-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 373409
• 分子式: C14H20N10
• 平均质量: 328.3756
• 单一同位素质量: 328.18724069
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(Cn2nnc(c2)CN)CCC1
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C14H20N10/c15-4-10-8-24(22-20-10)7-9-2-1-3-23(6-9)13-11-5-17-21-12(11)18-14(16)19-13/h5,8-9H,1-4,6-7,15H2,(H3,16,17,18,19,21)
• InChIKey: OXPUBMCRUNSECZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.616937
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.5069768
• LogD (pH = 7.4): -1.6135521
• Log P: -0.8842268
• 摩尔折射率: 103.5303 cm^3
• 极化性: 33.632565 Å^3
• 极化表面积: 140.45 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: 3
• Log P: -0.2
• LOG S: -1.73
• 极化表面积: 140.45 Å^2
• 可自由旋转的化学键: 4