N-[4-({9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)butyl]acetamide

• ChemBase ID: 199534
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c12n(c(=O)nc(c1)NCCCCNC(=O)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCCCCNC(=O)C)nc1=O
• InChI: InChI=1S/C20H26N4O4/c1-13(25)21-7-4-5-8-22-19-12-16-15-11-18(28-3)17(27-2)10-14(15)6-9-24(16)20(26)23-19/h10-12H,4-9H2,1-3H3,(H,21,25)(H,22,23,26)
• InChIKey: SVNOHWPKSOSPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)butyl]acetamide
• IUPAC Traditional name: N-[4-({9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)butyl]acetamide

Database IDs

• PubChem SID: 164255444
• PubChem CID: 1803831

CALCULATED PROPERTIES

• Acid pKa: 15.424521
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.11466134
• LogD (pH = 7.4): -0.11464517
• Log P: -0.11464496
• Molar Refractivity: 106.4425 cm^3
• Polarizability: 40.144474 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds