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

• ChemBase编号: 644415
• 分子式: C16H24N10
• 平均质量: 356.42876
• 单一同位素质量: 356.21854082
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(Cn2nnc(c2)CN(C)C)CCC1
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCCN(C1)c1nc(N)nc2c1cn[nH]2)C
• InChI: InChI=1S/C16H24N10/c1-24(2)9-12-10-26(23-21-12)8-11-4-3-5-25(7-11)15-13-6-18-22-14(13)19-16(17)20-15/h6,10-11H,3-5,7-9H2,1-2H3,(H3,17,18,19,20,22)
• InChIKey: GSZMYYWKNXDQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({4-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• 别名: 4-[3-({4-[(dimethylamino)methyl]-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: 5.5946045
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.6229908
• LogD (pH = 7.4): -0.016039357
• Log P: 0.67451364
• 摩尔折射率: 113.5996 cm^3
• 极化性: 37.302162 Å^3
• 极化表面积: 117.67 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: 0.69
• LOG S: -1.38
• 极化表面积: 117.67 Å^2
• 可自由旋转的化学键: 5