N-(3-{[3-(dimethylamino)propyl]amino}propyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 221411
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCCNCCCN(C)C
• Canonical SMILES: CN(CCCNCCCNC(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C17H25N5O2/c1-22(2)12-6-10-18-9-5-11-19-17(24)15-20-14-8-4-3-7-13(14)16(23)21-15/h3-4,7-8,18H,5-6,9-12H2,1-2H3,(H,19,24)(H,20,21,23)
• InChIKey: LKBBEUSXRLAZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[3-(dimethylamino)propyl]amino}propyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-(3-{[3-(dimethylamino)propyl]amino}propyl)-4-oxo-3H-quinazoline-2-carboxamide

Database IDs

• PubChem SID: 164277321
• PubChem CID: 17714677

CALCULATED PROPERTIES

• Acid pKa: 7.591361
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.5835857
• LogD (pH = 7.4): -2.427424
• Log P: -1.2439404
• Molar Refractivity: 96.378 cm^3
• Polarizability: 35.819683 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds