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

• ChemBase ID: 202960
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: c12n(c(=O)nc(c1)N(CCO)CCO)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: OCCN(c1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC)CCO
• InChI: InChI=1S/C18H23N3O5/c1-25-15-9-12-3-4-21-14(13(12)10-16(15)26-2)11-17(19-18(21)24)20(5-7-22)6-8-23/h9-11,22-23H,3-8H2,1-2H3
• InChIKey: GYZOMQIAYGQIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258870
• PubChem CID: 1765053

CALCULATED PROPERTIES

• Acid pKa: 15.275421
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.832065
• LogD (pH = 7.4): -0.8320582
• Log P: -0.83205813
• Molar Refractivity: 97.4182 cm^3
• Polarizability: 36.521305 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds