2-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 439713
• Molecular Formular: C16H15N3OS
• Molecular Mass: 297.3748
• Monoisotopic Mass: 297.09358312
• SMILES: c12c(N3Cc4c(C(C3)O)cccc4)ncnc2c(cs1)C
• Canonical SMILES: OC1CN(Cc2c1cccc2)c1ncnc2c1scc2C
• InChI: InChI=1S/C16H15N3OS/c1-10-8-21-15-14(10)17-9-18-16(15)19-6-11-4-2-3-5-12(11)13(20)7-19/h2-5,8-9,13,20H,6-7H2,1H3
• InChIKey: GWGVFUYACPIHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3683217
• LogD (pH = 7.4): 3.372841
• Log P: 3.3728988
• Molar Refractivity: 84.6034 cm^3
• Polarizability: 32.607 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -3.91
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1