3-[3-(4-methylpiperazin-1-yl)propyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 186889
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c12c(ncn(c2=O)CCCN2CCN(CC2)C)c2c([nH]1)cccc2
• Canonical SMILES: CN1CCN(CC1)CCCn1cnc2c(c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C18H23N5O/c1-21-9-11-22(12-10-21)7-4-8-23-13-19-16-14-5-2-3-6-15(14)20-17(16)18(23)24/h2-3,5-6,13,20H,4,7-12H2,1H3
• InChIKey: ANSVXZSGLQFKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methylpiperazin-1-yl)propyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164242799
• PubChem CID: 933200

CALCULATED PROPERTIES

• Acid pKa: 11.069055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9406868
• LogD (pH = 7.4): -0.17979322
• Log P: 0.8929048
• Molar Refractivity: 97.6947 cm^3
• Polarizability: 37.263294 Å^3
• Polar Surface Area: 54.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds