2-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 695822
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: N1(c2c3c(onc3C)ncn2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2c1cccc2)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C15H14N4O2/c1-9-13-14(16-8-17-15(13)21-18-9)19-6-10-4-2-3-5-11(10)12(20)7-19/h2-5,8,12,20H,6-7H2,1H3
• InChIKey: WATDWVSKMYLFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4765095
• LogD (pH = 7.4): 1.4798154
• Log P: 1.4798578
• Molar Refractivity: 78.9079 cm^3
• Polarizability: 29.299328 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -2.71
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 1