6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purine

• ChemBase ID: 608024
• Molecular Formular: C16H21N7
• Molecular Mass: 311.38484
• Monoisotopic Mass: 311.18584371
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2c3c([nH]cn3)ncn2)CCC1
• Canonical SMILES: CC(n1ccnc1C1CCCN(C1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C16H21N7/c1-11(2)23-7-5-17-15(23)12-4-3-6-22(8-12)16-13-14(19-9-18-13)20-10-21-16/h5,7,9-12H,3-4,6,8H2,1-2H3,(H,18,19,20,21)
• InChIKey: NRBXSMRKAGEFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purine
• IUPAC Traditional name: 6-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-9H-purine
• Synonyms: 6-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.973594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.79613143
• LogD (pH = 7.4): 1.6184971
• Log P: 1.8332205
• Molar Refractivity: 89.4293 cm^3
• Polarizability: 33.594055 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.1
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3