N-[(1Z)-amino[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]acetamide

• ChemBase ID: 184964
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1(N/C(=N\C(=O)C)/N)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N/C(=N\C(=O)C)/N
• InChI: InChI=1S/C14H17N5O2/c1-4-21-10-5-6-12-11(7-10)8(2)16-14(18-12)19-13(15)17-9(3)20/h5-7H,4H2,1-3H3,(H3,15,16,17,18,19,20)
• InChIKey: GQIWBYLYLPUHAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1Z)-amino[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]acetamide
• IUPAC Traditional name: N-[(1Z)-amino[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]acetamide

Database IDs

• PubChem SID: 164240874
• PubChem CID: 3108031

CALCULATED PROPERTIES

• Acid pKa: 14.824393
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.94470817
• LogD (pH = 7.4): 0.9448516
• Log P: 0.9448534
• Molar Refractivity: 79.6346 cm^3
• Polarizability: 30.76783 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds