8-bromo-3-[2-(dimethylamino)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 186913
• Molecular Formular: C14H15BrN4O
• Molecular Mass: 335.1991
• Monoisotopic Mass: 334.04292312
• SMILES: c12c(ncn(c2=O)CCN(C)C)c2c([nH]1)ccc(c2)Br
• Canonical SMILES: CN(CCn1cnc2c(c1=O)[nH]c1c2cc(cc1)Br)C
• InChI: InChI=1S/C14H15BrN4O/c1-18(2)5-6-19-8-16-12-10-7-9(15)3-4-11(10)17-13(12)14(19)20/h3-4,7-8,17H,5-6H2,1-2H3
• InChIKey: AMKGZESRZVLYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-3-[2-(dimethylamino)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164242823
• PubChem CID: 933212

CALCULATED PROPERTIES

• Acid pKa: 10.980078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9848826
• LogD (pH = 7.4): 0.78558385
• Log P: 1.7545781
• Molar Refractivity: 84.402 cm^3
• Polarizability: 31.81517 Å^3
• Polar Surface Area: 51.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds