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

• ChemBase ID: 688622
• Molecular Formular: C26H32N6O3
• Molecular Mass: 476.57068
• Monoisotopic Mass: 476.25358891
• SMILES: n1(c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)COC)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C26H32N6O3/c1-26(2,31-10-12-35-13-11-31)17-28-24(33)21-15-29-32(22(21)16-34-3)25-27-14-19-9-8-18-6-4-5-7-20(18)23(19)30-25/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,28,33)
• InChIKey: OXJWBQWTLGUWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.017089
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8280584
• LogD (pH = 7.4): 2.7365987
• Log P: 2.7779226
• Molar Refractivity: 135.6447 cm^3
• Polarizability: 52.133118 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.67
• LOG S: -4.32
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6