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

• ChemBase ID: 221362
• Molecular Formular: C24H33Cl2N5O2
• Molecular Mass: 494.45712
• Monoisotopic Mass: 493.20113068
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCCN(CCCN(Cc1ccccc1)C)C.Cl.Cl
• Canonical SMILES: CN(CCCN(Cc1ccccc1)C)CCCNC(=O)c1nc2ccccc2c(=O)[nH]1.Cl.Cl
• InChI: InChI=1S/C24H31N5O2.2ClH/c1-28(16-9-17-29(2)18-19-10-4-3-5-11-19)15-8-14-25-24(31)22-26-21-13-7-6-12-20(21)23(30)27-22;;/h3-7,10-13H,8-9,14-18H2,1-2H3,(H,25,31)(H,26,27,30);2*1H
• InChIKey: QNOIYMMYSCDXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277272
• PubChem CID: 52994259

CALCULATED PROPERTIES

• Acid pKa: 7.269309
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1215997
• LogD (pH = 7.4): -0.08960911
• Log P: 0.7729802
• Molar Refractivity: 126.2853 cm^3
• Polarizability: 47.249096 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds