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

• ChemBase ID: 199052
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c12n(c(=O)nc(c1)NCCCCN)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: NCCCCNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C18H24N4O3/c1-24-15-9-12-5-8-22-14(13(12)10-16(15)25-2)11-17(21-18(22)23)20-7-4-3-6-19/h9-11H,3-8,19H2,1-2H3,(H,20,21,23)
• InChIKey: NKGLLNVWHPCAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254962
• PubChem CID: 1754111

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9485412
• LogD (pH = 7.4): -2.3263962
• Log P: 0.066508435
• Molar Refractivity: 96.9987 cm^3
• Polarizability: 36.754337 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds