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

• ChemBase ID: 373409
• Molecular Formular: C14H20N10
• Molecular Mass: 328.3756
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.616937
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.5069768
• LogD (pH = 7.4): -1.6135521
• Log P: -0.8842268
• Molar Refractivity: 103.5303 cm^3
• Polarizability: 33.632565 Å^3
• Polar Surface Area: 140.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.2
• LOG S: -1.73
• Polar Surface Area: 140.45 Å^2
• Rotatable Bonds: 4