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

• ChemBase ID: 208809
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c12n(c(=O)nc(c1)NCCN(CC)CC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCN(CCNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC)CC
• InChI: InChI=1S/C20H28N4O3/c1-5-23(6-2)10-8-21-19-13-16-15-12-18(27-4)17(26-3)11-14(15)7-9-24(16)20(25)22-19/h11-13H,5-10H2,1-4H3,(H,21,22,25)
• InChIKey: JWWSHHOKPITTGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264719
• PubChem CID: 1785346

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6587096
• LogD (pH = 7.4): 0.11488092
• Log P: 1.0184302
• Molar Refractivity: 107.0552 cm^3
• Polarizability: 40.431835 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds