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

• ChemBase ID: 203082
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c12n(c(=O)nc(c1)NCCCOCC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCOCCCNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C19H25N3O4/c1-4-26-9-5-7-20-18-12-15-14-11-17(25-3)16(24-2)10-13(14)6-8-22(15)19(23)21-18/h10-12H,4-9H2,1-3H3,(H,20,21,23)
• InChIKey: BSIROPLMUGMXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258992
• PubChem CID: 1765652

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6559458
• LogD (pH = 7.4): 0.6559618
• Log P: 0.65596205
• Molar Refractivity: 100.1964 cm^3
• Polarizability: 37.773987 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds