6-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine

• ChemBase ID: 844994
• Molecular Formular: C17H20N10
• Molecular Mass: 364.4077
• Monoisotopic Mass: 364.18724069
• SMILES: c1(n(c(nn1)C1CN(c2c3c([nH]cn3)ncn2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncnc2c1nc[nH]2)Cn1cccn1
• InChI: InChI=1S/C17H20N10/c1-25-13(9-27-7-3-5-22-27)23-24-16(25)12-4-2-6-26(8-12)17-14-15(19-10-18-14)20-11-21-17/h3,5,7,10-12H,2,4,6,8-9H2,1H3,(H,18,19,20,21)
• InChIKey: SXOLAMUXNGBGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine
• IUPAC Traditional name: 6-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine
• Synonyms: 6-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840159
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.21300308
• LogD (pH = 7.4): 0.32006308
• Log P: 0.32488546
• Molar Refractivity: 113.3211 cm^3
• Polarizability: 37.231144 Å^3
• Polar Surface Area: 106.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.9
• LOG S: -2.63
• Polar Surface Area: 106.23 Å^2
• Rotatable Bonds: 4