(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methyl-N-(pyridin-4-ylmethyl)butanamide

• ChemBase ID: 221719
• Molecular Formular: C23H27N5O5
• Molecular Mass: 453.49098
• Monoisotopic Mass: 453.20121899
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
• InChI: InChI=1S/C23H27N5O5/c1-14(2)21(22(30)25-11-15-5-7-24-8-6-15)27-20(29)12-28-13-26-17-10-19(33-4)18(32-3)9-16(17)23(28)31/h5-10,13-14,21H,11-12H2,1-4H3,(H,25,30)(H,27,29)/t21-/m0/s1
• InChIKey: WJSYZUMUISFUIB-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methyl-N-(pyridin-4-ylmethyl)butanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-3-methyl-N-(pyridin-4-ylmethyl)butanamide

Database IDs

• PubChem SID: 164277629
• PubChem CID: 29148069

CALCULATED PROPERTIES

• Acid pKa: 11.688461
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.27536827
• LogD (pH = 7.4): 0.38392162
• Log P: 0.385569
• Molar Refractivity: 122.2747 cm^3
• Polarizability: 45.92763 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds