5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 500680
• Molecular Formular: C26H26N6O3
• Molecular Mass: 470.52304
• Monoisotopic Mass: 470.20663872
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C26H26N6O3/c1-15(22-10-11-35-30-22)31(2)25(33)21-14-28-32(24(21)17-5-6-17)26-27-13-18-7-4-16-8-9-19(34-3)12-20(16)23(18)29-26/h8-15,17H,4-7H2,1-3H3
• InChIKey: MNAPETGCYROOKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-[1-(3-isoxazolyl)ethyl]-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9134321
• LogD (pH = 7.4): 3.9134388
• Log P: 3.913439
• Molar Refractivity: 131.7788 cm^3
• Polarizability: 49.880577 Å^3
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.9
• LOG S: -5.5
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 5