3,6-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 858956
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c12c(c(nc(n1)C)NC1Cc3c(CC1)cccc3)c(no2)C
• Canonical SMILES: Cc1nc(NC2CCc3c(C2)cccc3)c2c(n1)onc2C
• InChI: InChI=1S/C17H18N4O/c1-10-15-16(18-11(2)19-17(15)22-21-10)20-14-8-7-12-5-3-4-6-13(12)9-14/h3-6,14H,7-9H2,1-2H3,(H,18,19,20)
• InChIKey: SLIJEMCBAPEKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3,6-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3,6-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.971458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3636575
• LogD (pH = 7.4): 3.3638186
• Log P: 3.3638208
• Molar Refractivity: 87.1162 cm^3
• Polarizability: 32.124866 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -5.15
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2