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

• ChemBase ID: 341981
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(nc2c(C(NC(=O)c3nc(ccc3)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H27N5O2/c1-14-5-4-6-16(23-14)19(27)24-17-11-21(2,3)12-18-15(17)13-22-20(25-18)26-7-9-28-10-8-26/h4-6,13,17H,7-12H2,1-3H3,(H,24,27)
• InChIKey: GFBHZNIUIAMATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.710953
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1613328
• LogD (pH = 7.4): 2.1661162
• Log P: 2.1661775
• Molar Refractivity: 107.6034 cm^3
• Polarizability: 40.559963 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -5.56
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 3