5,6-dimethoxy-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 352675
• Molecular Formular: C17H15N5O3
• Molecular Mass: 337.3327
• Monoisotopic Mass: 337.11748937
• SMILES: n1c2n(nc1Cn1c(=O)c3c(cc1)c(c(cc3)OC)OC)cccn2
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C17H15N5O3/c1-24-13-5-4-12-11(15(13)25-2)6-9-21(16(12)23)10-14-19-17-18-7-3-8-22(17)20-14/h3-9H,10H2,1-2H3
• InChIKey: NMSAXDMFCAPMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 5,6-dimethoxy-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}isoquinolin-1-one
• Synonyms: 5,6-dimethoxy-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9579513
• LogD (pH = 7.4): 1.957953
• Log P: 1.957953
• Molar Refractivity: 102.9291 cm^3
• Polarizability: 33.656506 Å^3
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.48
• LOG S: -2.92
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 4