5-(2,4-dimethoxypyrimidin-5-yl)isoquinoline

• ChemBase ID: 694342
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c1(c(nc(nc1)OC)OC)c1c2c(cncc2)ccc1
• Canonical SMILES: COc1nc(OC)ncc1c1cccc2c1ccnc2
• InChI: InChI=1S/C15H13N3O2/c1-19-14-13(9-17-15(18-14)20-2)12-5-3-4-10-8-16-7-6-11(10)12/h3-9H,1-2H3
• InChIKey: GXJDEADGWLBJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethoxypyrimidin-5-yl)isoquinoline
• IUPAC Traditional name: 5-(2,4-dimethoxypyrimidin-5-yl)isoquinoline
• Synonyms: 5-(2,4-dimethoxy-5-pyrimidinyl)isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3437512
• LogD (pH = 7.4): 2.42549
• Log P: 2.4266663
• Molar Refractivity: 75.3377 cm^3
• Polarizability: 31.185963 Å^3
• Polar Surface Area: 57.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.58
• LOG S: -3.35
• Polar Surface Area: 57.13 Å^2
• Rotatable Bonds: 3