2-(dibutylamino)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 209643
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c12n(c(=O)nc(c1)N(CCCC)CCCC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCN(c1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC)CCCC
• InChI: InChI=1S/C22H31N3O3/c1-5-7-10-24(11-8-6-2)21-15-18-17-14-20(28-4)19(27-3)13-16(17)9-12-25(18)22(26)23-21/h13-15H,5-12H2,1-4H3
• InChIKey: UNDMLKHXKMKXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dibutylamino)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 2-(dibutylamino)-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164265553
• PubChem CID: 1787175

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1959236
• LogD (pH = 7.4): 3.1959436
• Log P: 3.1959438
• Molar Refractivity: 112.5808 cm^3
• Polarizability: 42.584076 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds