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

• ChemBase ID: 182963
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1(N/C(=N/C(=O)CC)/N)nc2c(c(n1)C)ccc(c2)OC
• Canonical SMILES: CCC(=O)/N=C(/Nc1nc(C)c2c(n1)cc(cc2)OC)\N
• InChI: InChI=1S/C14H17N5O2/c1-4-12(20)18-13(15)19-14-16-8(2)10-6-5-9(21-3)7-11(10)17-14/h5-7H,4H2,1-3H3,(H3,15,16,17,18,19,20)
• InChIKey: FNCVBZZSWGRCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238873
• PubChem CID: 3099056

CALCULATED PROPERTIES

• Acid pKa: 14.480969
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2879605
• LogD (pH = 7.4): 1.2885735
• Log P: 1.2885813
• Molar Refractivity: 79.5129 cm^3
• Polarizability: 30.766914 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