5-({1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine

• ChemBase ID: 5284
• Molecular Formular: C21H23Cl2N5O
• Molecular Mass: 432.34622
• Monoisotopic Mass: 431.12796574
• SMILES: c1(c(cccc1Cl)CN1CCC(CC1)COc1cccc2c1c(N)nc(N)n2)Cl
• Canonical SMILES: Nc1nc(N)c2c(n1)cccc2OCC1CCN(CC1)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)
• InChIKey: XVLUVRFYGVJKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine
• IUPAC Traditional name: 5-({1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine
• Synonyms: 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine

Database IDs

• PubChem SID: 160968713; 99444114
• PubChem CID: 24978486

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.544292
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.74583304
• LogD (pH = 7.4): 3.5814862
• Log P: 4.3027525
• Molar Refractivity: 119.4153 cm^3
• Polarizability: 46.036922 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.52
• LOG S: -5.05
• Solubility (Water): 3.81e-03 g/l

DETAILS

DrugBank - DB07643

Drug information: experimental