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

• ChemBase ID: 332354
• Molecular Formular: C16H17N9S
• Molecular Mass: 367.43148
• Monoisotopic Mass: 367.13276259
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(n2nnc(c2)c2cscc2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)n2nnc(c2)c2cscc2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C16H17N9S/c17-16-20-14-13(18-9-19-14)15(21-16)24-4-1-11(2-5-24)25-7-12(22-23-25)10-3-6-26-8-10/h3,6-9,11H,1-2,4-5H2,(H3,17,18,19,20,21)
• InChIKey: JYJCXPKVWLKAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.705843
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9258705
• LogD (pH = 7.4): 1.9242662
• Log P: 1.9262015
• Molar Refractivity: 111.6253 cm^3
• Polarizability: 38.0288 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -3.53
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 3