1-(5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)piperazine

• ChemBase ID: 666717
• Molecular Formular: C27H32N6O2
• Molecular Mass: 472.58198
• Monoisotopic Mass: 472.25867429
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C1CC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C27H32N6O2/c1-17(2)31-10-12-32(13-11-31)26(34)23-16-29-33(25(23)18-4-5-18)27-28-15-20-7-6-19-14-21(35-3)8-9-22(19)24(20)30-27/h8-9,14-18H,4-7,10-13H2,1-3H3
• InChIKey: ICNLYRSCXMDKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)piperazine
• IUPAC Traditional name: 1-(5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carbonyl)-4-isopropylpiperazine
• Synonyms: 2-{5-cyclopropyl-4-[(4-isopropyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-8-methoxy-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.04212
• LogD (pH = 7.4): 3.5612178
• Log P: 3.7946868
• Molar Refractivity: 136.97 cm^3
• Polarizability: 52.46039 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.87
• LOG S: -4.77
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3