1-[4-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 664536
• Molecular Formular: C24H26N6O3
• Molecular Mass: 446.50164
• Monoisotopic Mass: 446.20663872
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C)C(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H26N6O3/c1-15-21(23(32)29-10-8-28(9-11-29)16(2)31)14-26-30(15)24-25-13-18-5-4-17-12-19(33-3)6-7-20(17)22(18)27-24/h6-7,12-14H,4-5,8-11H2,1-3H3
• InChIKey: VNELYLGYILHNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)piperazin-1-yl]ethanone
• Synonyms: 2-{4-[(4-acetyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-8-methoxy-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8244199
• LogD (pH = 7.4): 1.8244288
• Log P: 1.8244289
• Molar Refractivity: 124.8804 cm^3
• Polarizability: 47.35685 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.72
• LOG S: -3.35
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 2