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

• ChemBase ID: 81028
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: n1(c(nc2ccccc2c1=O)C(=O)NCCCN(C)C)N
• Canonical SMILES: CN(CCCNC(=O)c1nc2ccccc2c(=O)n1N)C
• InChI: InChI=1S/C14H19N5O2/c1-18(2)9-5-8-16-13(20)12-17-11-7-4-3-6-10(11)14(21)19(12)15/h3-4,6-7H,5,8-9,15H2,1-2H3,(H,16,20)
• InChIKey: JMCABPSSUYPALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[3-(dimethylamino)propyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: 3-amino-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide
• Synonyms: N2-[3-(dimethylamino)propyl]-3-amino-4-oxo-3,4-dihydroquinazoline-2-carboxamide

Database IDs

• MDL Number: MFCD00106664
• PubChem SID: 162068147
• PubChem CID: 2776867

CALCULATED PROPERTIES

• Acid pKa: 14.350733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3920155
• LogD (pH = 7.4): -1.9607495
• Log P: -0.068103336
• Molar Refractivity: 83.2723 cm^3
• Polarizability: 30.207777 Å^3
• Polar Surface Area: 91.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true