N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 682034
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(nc2c(C(NC(=O)c3c[nH]nc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1c[nH]nc1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c1-18(2)7-14(22-16(25)12-9-20-21-10-12)13-11-19-17(23-15(13)8-18)24-3-5-26-6-4-24/h9-11,14H,3-8H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: KEAFNQZYFCTOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-1H-pyrazole-4-carboxamide
• Synonyms: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0033865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1659105
• LogD (pH = 7.4): 1.1601433
• Log P: 1.1708134
• Molar Refractivity: 99.2282 cm^3
• Polarizability: 36.535408 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.91
• LOG S: -4.71
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 3