N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 414563
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NC(Cn1cncc1)C(C)(C)C)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H23N5O2/c1-19(2,3)16(10-24-8-7-20-11-24)22-17(25)13-5-6-14-15(9-13)21-12-23(4)18(14)26/h5-9,11-12,16H,10H2,1-4H3,(H,22,25)
• InChIKey: CQCAHFGMYVOHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-methyl-4-oxoquinazoline-7-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.032393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0799382
• LogD (pH = 7.4): 1.5446519
• Log P: 1.6117322
• Molar Refractivity: 101.5242 cm^3
• Polarizability: 37.128254 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.45
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 5