(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide

• ChemBase ID: 221973
• Molecular Formular: C22H27N5O5S
• Molecular Mass: 473.54528
• Monoisotopic Mass: 473.17328999
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)Nc1nc(cs1)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)Nc1scc(n1)C)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C22H27N5O5S/c1-6-12(2)19(20(29)26-22-24-13(3)10-33-22)25-18(28)9-27-11-23-15-8-17(32-5)16(31-4)7-14(15)21(27)30/h7-8,10-12,19H,6,9H2,1-5H3,(H,25,28)(H,24,26,29)/t12?,19-/m0/s1
• InChIKey: FXOTUZKHFCOPRB-RKLCOFROSA-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-(4-methyl-1,3-thiazol-2-yl)pentanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide

Database IDs

• PubChem SID: 164277883
• PubChem CID: 42648933

CALCULATED PROPERTIES

• Acid pKa: 10.53365
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8148003
• LogD (pH = 7.4): 1.8150105
• Log P: 1.8153183
• Molar Refractivity: 125.2516 cm^3
• Polarizability: 46.429504 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