1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 770933
• Molecular Formular: C28H28N6O
• Molecular Mass: 464.56152
• Monoisotopic Mass: 464.23245955
• SMILES: n1(c(c(C(=O)NC(Cc2nc(ccc2)C)C)cn1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CC(NC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C28H28N6O/c1-17-6-5-8-22(31-17)14-18(2)32-27(35)24-16-30-34(26(24)20-11-12-20)28-29-15-21-13-10-19-7-3-4-9-23(19)25(21)33-28/h3-9,15-16,18,20H,10-14H2,1-2H3,(H,32,35)
• InChIKey: ABIFTWRMXDKATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[1-(6-methylpyridin-2-yl)propan-2-yl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.597164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.295056
• LogD (pH = 7.4): 4.478471
• Log P: 4.48141
• Molar Refractivity: 136.0358 cm^3
• Polarizability: 52.249233 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.72
• LOG S: -7.96
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6