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

• ChemBase ID: 186819
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c12c(ncn(c2=O)CCCOC)c2c([nH]1)ccc(c2)C
• Canonical SMILES: COCCCn1cnc2c(c1=O)[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C15H17N3O2/c1-10-4-5-12-11(8-10)13-14(17-12)15(19)18(9-16-13)6-3-7-20-2/h4-5,8-9,17H,3,6-7H2,1-2H3
• InChIKey: BXUCNMNGXAELLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242729
• PubChem CID: 4420745

CALCULATED PROPERTIES

• Acid pKa: 11.286419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4926329
• LogD (pH = 7.4): 1.493525
• Log P: 1.4935865
• Molar Refractivity: 79.7102 cm^3
• Polarizability: 30.015493 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds