6-amino-1-methyl-6H,7H,8H,9H,11H-pyrido[2,1-b]quinazolin-11-one

• ChemBase ID: 285630
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n12c(=O)c3c(nc1C(N)CCC2)cccc3C
• Canonical SMILES: NC1CCCn2c1nc1cccc(c1c2=O)C
• InChI: InChI=1S/C13H15N3O/c1-8-4-2-6-10-11(8)13(17)16-7-3-5-9(14)12(16)15-10/h2,4,6,9H,3,5,7,14H2,1H3
• InChIKey: LHDMTYSVBYISOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-methyl-6H,7H,8H,9H,11H-pyrido[2,1-b]quinazolin-11-one
• IUPAC Traditional name: 6-amino-1-methyl-6H,7H,8H,9H-pyrido[2,1-b]quinazolin-11-one
• Synonyms: 6-amino-1-methyl-6H,7H,8H,9H,11H-pyrido[2,1-b]quinazolin-11-one

Database IDs

• MDL Number: MFCD21602596
• PubChem SID: 180671161
• PubChem CID: 73994742

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2549769
• LogD (pH = 7.4): 0.43370503
• Log P: 1.2041619
• Molar Refractivity: 67.9738 cm^3
• Polarizability: 24.907335 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.572

Product Information

• Purity: 95%