6-{4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-9H-purine

• ChemBase ID: 635291
• Molecular Formular: C18H19N9O
• Molecular Mass: 377.40316
• Monoisotopic Mass: 377.17125627
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H19N9O/c1-25-4-2-3-14(25)12-9-13(24-23-12)18(28)27-7-5-26(6-8-27)17-15-16(20-10-19-15)21-11-22-17/h2-4,9-11H,5-8H2,1H3,(H,23,24)(H,19,20,21,22)
• InChIKey: NBCGRCOTZSILFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-9H-purine
• IUPAC Traditional name: 6-{4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperazin-1-yl}-9H-purine
• Synonyms: 6-(4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-1-piperazinyl)-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.224907
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7063716
• LogD (pH = 7.4): 0.8054753
• Log P: 0.8149676
• Molar Refractivity: 105.1814 cm^3
• Polarizability: 39.639847 Å^3
• Polar Surface Area: 111.62 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: -0.32
• LOG S: -2.99
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 3