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

• ChemBase ID: 209219
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c12n(c(=O)nc(c1)NCCCO)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: OCCCNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C17H21N3O4/c1-23-14-8-11-4-6-20-13(12(11)9-15(14)24-2)10-16(19-17(20)22)18-5-3-7-21/h8-10,21H,3-7H2,1-2H3,(H,18,19,22)
• InChIKey: JSBGUFBZGCWGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265129
• PubChem CID: 1785939

CALCULATED PROPERTIES

• Acid pKa: 15.9330635
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.343985
• LogD (pH = 7.4): -0.3439726
• Log P: -0.34397244
• Molar Refractivity: 90.6966 cm^3
• Polarizability: 34.033337 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds