1-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}piperazine hydrochloride

• ChemBase ID: 122468
• Molecular Formular: C15H18ClN5O
• Molecular Mass: 319.78932
• Monoisotopic Mass: 319.1199879
• SMILES: c12[nH]c3c(c2ncnc1N1CCNCC1)cc(cc3)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)c1ncnc(c1[nH]2)N1CCNCC1.Cl
• InChI: InChI=1S/C15H17N5O.ClH/c1-21-10-2-3-12-11(8-10)13-14(19-12)15(18-9-17-13)20-6-4-16-5-7-20;/h2-3,8-9,16,19H,4-7H2,1H3;1H
• InChIKey: YNWFIKSYQNDDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}piperazine hydrochloride
• IUPAC Traditional name: 1-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}piperazine hydrochloride
• Synonyms: 8-methoxy-4-(piperazin-1-yl)-5H-pyrimido[5,4-b]indole hydrochloride

Database IDs

• PubChem SID: 162216821
• PubChem CID: 51051865

CALCULATED PROPERTIES

• Acid pKa: 12.453457
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3990965
• LogD (pH = 7.4): 0.16978641
• Log P: 1.5621275
• Molar Refractivity: 81.7252 cm^3
• Polarizability: 33.108795 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl