7-methoxy-4-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinazoline

• ChemBase ID: 513356
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC2N(CC1)CCC2
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C17H22N4O/c1-12-15-6-5-14(22-2)10-16(15)19-17(18-12)21-9-8-20-7-3-4-13(20)11-21/h5-6,10,13H,3-4,7-9,11H2,1-2H3
• InChIKey: KDESNRZSJXXJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinazoline
• IUPAC Traditional name: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-7-methoxy-4-methylquinazoline
• Synonyms: 2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-7-methoxy-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7147281
• LogD (pH = 7.4): 0.8956137
• Log P: 2.4982755
• Molar Refractivity: 87.4911 cm^3
• Polarizability: 34.434227 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -2.5
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 2