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

• ChemBase ID: 794001
• Molecular Formular: C18H22N10
• Molecular Mass: 378.43428
• Monoisotopic Mass: 378.20289075
• SMILES: n1(c(nnc1C1CCN(c2c3c([nH]cn3)ncn2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc2c1nc[nH]2)Cn1cncc1
• InChI: InChI=1S/C18H22N10/c1-2-28-14(9-26-8-5-19-12-26)24-25-17(28)13-3-6-27(7-4-13)18-15-16(21-10-20-15)22-11-23-18/h5,8,10-13H,2-4,6-7,9H2,1H3,(H,20,21,22,23)
• InChIKey: KWPNEMHMPFRFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.935405
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.43913862
• LogD (pH = 7.4): 0.061295934
• Log P: 0.20313194
• Molar Refractivity: 107.1718 cm^3
• Polarizability: 39.072033 Å^3
• Polar Surface Area: 106.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.02
• LOG S: -2.83
• Polar Surface Area: 106.23 Å^2
• Rotatable Bonds: 5