4-[4-(2-methyl-1H-imidazole-4-carbonyl)piperazin-1-yl]quinazoline

• ChemBase ID: 834112
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c1(nc([nH]c1)C)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: Cc1[nH]cc(n1)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C17H18N6O/c1-12-18-10-15(21-12)17(24)23-8-6-22(7-9-23)16-13-4-2-3-5-14(13)19-11-20-16/h2-5,10-11H,6-9H2,1H3,(H,18,21)
• InChIKey: INRZQAQBDIPTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methyl-1H-imidazole-4-carbonyl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 4-[4-(2-methyl-1H-imidazole-4-carbonyl)piperazin-1-yl]quinazoline
• Synonyms: 4-{4-[(2-methyl-1H-imidazol-4-yl)carbonyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.420643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3530174
• LogD (pH = 7.4): 1.4449047
• Log P: 1.4461973
• Molar Refractivity: 91.5579 cm^3
• Polarizability: 34.834732 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -3.89
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2