N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 499971
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCNc1ncccc1C
• Canonical SMILES: Cc1cccnc1NCCNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H17N5O2/c1-11-5-4-8-18-14(11)19-9-10-20-17(24)15-21-13-7-3-2-6-12(13)16(23)22-15/h2-8H,9-10H2,1H3,(H,18,19)(H,20,24)(H,21,22,23)
• InChIKey: PBTWKIZBYSMZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-oxo-3H-quinazoline-2-carboxamide
• Synonyms: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.875241
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.059680853
• LogD (pH = 7.4): 1.0164943
• Log P: 0.9195124
• Molar Refractivity: 93.3843 cm^3
• Polarizability: 33.33506 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.46
• LOG S: -2.81
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5