2-[4-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 431644
• Molecular Formular: C26H30N6O3
• Molecular Mass: 474.5548
• Monoisotopic Mass: 474.23793885
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2
• InChI: InChI=1S/C26H30N6O3/c1-35-20-7-6-17-2-5-19-15-27-26(29-23(19)21(17)14-20)32-24(18-3-4-18)22(16-28-32)25(34)31-10-8-30(9-11-31)12-13-33/h6-7,14-16,18,33H,2-5,8-13H2,1H3
• InChIKey: AXOZLXSYIYMSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carbonyl)piperazin-1-yl]ethanol
• Synonyms: 2-(4-{[5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazol-4-yl]carbonyl}-1-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593097
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2447518
• LogD (pH = 7.4): 2.273717
• Log P: 2.331202
• Molar Refractivity: 134.0949 cm^3
• Polarizability: 51.24383 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.49
• LOG S: -4.33
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 5