3-(3-hydroxypropyl)-8-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 186733
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c12c(ncn(c2=O)CCCO)c2c([nH]1)ccc(c2)C
• Canonical SMILES: OCCCn1cnc2c(c1=O)[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C14H15N3O2/c1-9-3-4-11-10(7-9)12-13(16-11)14(19)17(8-15-12)5-2-6-18/h3-4,7-8,16,18H,2,5-6H2,1H3
• InChIKey: HTAXZLHOGDPQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxypropyl)-8-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-(3-hydroxypropyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164242643
• PubChem CID: 1756800

CALCULATED PROPERTIES

• Acid pKa: 11.286409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8494767
• LogD (pH = 7.4): 0.8503982
• Log P: 0.8504601
• Molar Refractivity: 74.959 cm^3
• Polarizability: 28.100533 Å^3
• Polar Surface Area: 68.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds