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

• ChemBase ID: 609806
• Molecular Formular: C18H22N10
• Molecular Mass: 378.43428
• Monoisotopic Mass: 378.20289075
• SMILES: n1(c(nnc1C1CCN(c2c3c([nH]cn3)ncn2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc2c1nc[nH]2)Cn1ccnc1C
• InChI: InChI=1S/C18H22N10/c1-12-19-5-8-28(12)9-14-24-25-17(26(14)2)13-3-6-27(7-4-13)18-15-16(21-10-20-15)22-11-23-18/h5,8,10-11,13H,3-4,6-7,9H2,1-2H3,(H,20,21,22,23)
• InChIKey: ZSZYQYNKGXNWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.117434
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1527143
• LogD (pH = 7.4): -0.42973068
• Log P: -0.030611286
• Molar Refractivity: 106.8639 cm^3
• Polarizability: 38.996822 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: 0.57
• LOG S: -2.45
• Polar Surface Area: 106.23 Å^2
• Rotatable Bonds: 4