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

• ChemBase ID: 345729
• Molecular Formular: C25H24N6O2
• Molecular Mass: 440.49706
• Monoisotopic Mass: 440.19607404
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)COC)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C25H24N6O2/c1-16-6-5-8-19(29-16)13-26-24(32)21-14-28-31(22(21)15-33-2)25-27-12-18-11-10-17-7-3-4-9-20(17)23(18)30-25/h3-9,12,14H,10-11,13,15H2,1-2H3,(H,26,32)
• InChIKey: LKFBWZMNCHWQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.890125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9139202
• LogD (pH = 7.4): 2.999064
• Log P: 3.0002694
• Molar Refractivity: 126.0191 cm^3
• Polarizability: 48.20929 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.53
• LOG S: -6.41
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 5