6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine

• ChemBase ID: 662332
• Molecular Formular: C17H19N9S
• Molecular Mass: 381.45806
• Monoisotopic Mass: 381.14841265
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)c2nccn2Cc2cscn2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C17H19N9S/c18-17-23-14-13(20-9-21-14)16(24-17)25-4-1-2-11(6-25)15-19-3-5-26(15)7-12-8-27-10-22-12/h3,5,8-11H,1-2,4,6-7H2,(H3,18,20,21,23,24)
• InChIKey: VRGHLPQTRVMQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.706364
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.45103863
• LogD (pH = 7.4): 1.1406007
• Log P: 1.3744353
• Molar Refractivity: 104.2071 cm^3
• Polarizability: 38.45468 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: 0.88
• LOG S: -2.73
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 4