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

• ChemBase ID: 477921
• Molecular Formular: C15H21N9S
• Molecular Mass: 359.45254
• Monoisotopic Mass: 359.16406272
• SMILES: n1(c(nnc1SC)CC1CCN(c2c3c(nc(n2)N)[nH]cn3)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C15H21N9S/c1-23-10(21-22-15(23)25-2)7-9-3-5-24(6-4-9)13-11-12(18-8-17-11)19-14(16)20-13/h8-9H,3-7H2,1-2H3,(H3,16,17,18,19,20)
• InChIKey: UYCOPSOBYDWITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-9H-purin-2-amine
• IUPAC Traditional name: 6-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-9H-purin-2-amine
• Synonyms: 6-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7058935
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2937211
• LogD (pH = 7.4): 1.2924608
• Log P: 1.294407
• Molar Refractivity: 102.0858 cm^3
• Polarizability: 36.950314 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -2.82
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 4