2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 571071
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c12c(noc2CCN(c2nc(NC(C)C)ccn2)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(Nc1ccnc(n1)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H21N5O3/c1-12(2)22-18-5-7-21-20(23-18)25-8-6-15-14(10-25)19(24-28-15)13-3-4-16-17(9-13)27-11-26-16/h3-5,7,9,12H,6,8,10-11H2,1-2H3,(H,21,22,23)
• InChIKey: IFTFHKVLRPKKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-isopropylpyrimidin-4-amine
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-isopropylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.970618
• LogD (pH = 7.4): 3.0229836
• Log P: 3.1536999
• Molar Refractivity: 106.6548 cm^3
• Polarizability: 40.050816 Å^3
• Polar Surface Area: 85.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.04
• LOG S: -5.42
• Polar Surface Area: 85.54 Å^2
• Rotatable Bonds: 4