N-[(1E)-amino[(7-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]propanamide

• ChemBase ID: 180938
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(N/C(=N/C(=O)CC)/N)nc2c(c(n1)C)ccc(c2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)nc(nc2C)N/C(=N/C(=O)CC)/N
• InChI: InChI=1S/C15H19N5O2/c1-4-13(21)19-14(16)20-15-17-9(3)11-7-6-10(22-5-2)8-12(11)18-15/h6-8H,4-5H2,1-3H3,(H3,16,17,18,19,20,21)
• InChIKey: UNCNQHTUTDVGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-amino[(7-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]propanamide
• IUPAC Traditional name: N-[(1E)-amino[(7-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]propanamide

Database IDs

• PubChem SID: 164236848
• PubChem CID: 3274152

CALCULATED PROPERTIES

• Acid pKa: 14.4795065
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.644791
• LogD (pH = 7.4): 1.6453817
• Log P: 1.6453893
• Molar Refractivity: 84.2615 cm^3
• Polarizability: 32.606743 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds