4-({4-[(3-hydroxypropyl)amino]quinazolin-2-yl}amino)benzamide hydrochloride

• ChemBase ID: 224629
• Molecular Formular: C18H20ClN5O2
• Molecular Mass: 373.8367
• Monoisotopic Mass: 373.13055259
• SMILES: n1c(nc2c(c1NCCCO)cccc2)Nc1ccc(C(=O)N)cc1.Cl
• Canonical SMILES: OCCCNc1nc(Nc2ccc(cc2)C(=O)N)nc2c1cccc2.Cl
• InChI: InChI=1S/C18H19N5O2.ClH/c19-16(25)12-6-8-13(9-7-12)21-18-22-15-5-2-1-4-14(15)17(23-18)20-10-3-11-24;/h1-2,4-9,24H,3,10-11H2,(H2,19,25)(H2,20,21,22,23);1H
• InChIKey: JFXICFVKFXMHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(3-hydroxypropyl)amino]quinazolin-2-yl}amino)benzamide hydrochloride
• IUPAC Traditional name: 4-({4-[(3-hydroxypropyl)amino]quinazolin-2-yl}amino)benzamide hydrochloride

Database IDs

• PubChem SID: 164280539
• PubChem CID: 52994338

CALCULATED PROPERTIES

• Acid pKa: 12.901463
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.5481846
• LogD (pH = 7.4): 1.8264381
• Log P: 1.831508
• Molar Refractivity: 97.9761 cm^3
• Polarizability: 36.881756 Å^3
• Polar Surface Area: 113.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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