3-methyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 866293
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N[C@@H]1[C@H](NC3CCOCC3)CC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c1-23-11-20-17-10-12(2-3-14(17)19(23)25)18(24)22-16-5-4-15(16)21-13-6-8-26-9-7-13/h2-3,10-11,13,15-16,21H,4-9H2,1H3,(H,22,24)/t15-,16+/m1/s1
• InChIKey: IGSJFAXILGHBJO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: 3-methyl-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]-4-oxoquinazoline-7-carboxamide
• Synonyms: 3-methyl-4-oxo-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-3,4-dihydro-7-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.040103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0467038
• LogD (pH = 7.4): -2.063543
• Log P: 0.14484851
• Molar Refractivity: 99.8525 cm^3
• Polarizability: 37.01999 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.86
• LOG S: -2.37
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4