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

• ChemBase ID: 475204
• Molecular Formular: C13H18N10
• Molecular Mass: 314.34902
• Monoisotopic Mass: 314.17159063
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCC(n2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C13H18N10/c14-5-8-7-23(21-19-8)9-1-3-22(4-2-9)12-10-6-16-20-11(10)17-13(15)18-12/h6-7,9H,1-5,14H2,(H3,15,16,17,18,20)
• InChIKey: XLQXWJZLNFNRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.618169
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -4.009017
• LogD (pH = 7.4): -2.1143444
• Log P: -1.3865517
• Molar Refractivity: 98.8111 cm^3
• Polarizability: 31.799389 Å^3
• Polar Surface Area: 140.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.81
• LOG S: -1.1
• Polar Surface Area: 140.45 Å^2
• Rotatable Bonds: 3