2-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 521927
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c12nc(oc1ncnc2NC(CN1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: CC(Nc1ncnc2c1nc(o2)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H21N5O/c1-12(9-23-8-7-14-5-3-4-6-15(14)10-23)21-17-16-18(20-11-19-17)24-13(2)22-16/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)
• InChIKey: IORSSAOWQKJWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.405007
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4519628
• LogD (pH = 7.4): 1.3218445
• Log P: 2.1536987
• Molar Refractivity: 94.6481 cm^3
• Polarizability: 35.644688 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -3.06
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4