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 ID: 644415
• Molecular Formular: C16H24N10
• Molecular Mass: 356.42876
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 4-[3-({4-[(dimethylamino)methyl]-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-[3-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.5946045
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.6229908
• LogD (pH = 7.4): -0.016039357
• Log P: 0.67451364
• Molar Refractivity: 113.5996 cm^3
• Polarizability: 37.302162 Å^3
• Polar Surface Area: 117.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.69
• LOG S: -1.38
• Polar Surface Area: 117.67 Å^2
• Rotatable Bonds: 5