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

• ChemBase ID: 631876
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c12c(noc2CCN(c2c(C(C)C)cncn2)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(c1cncnc1N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H20N4O3/c1-12(2)14-8-21-10-22-20(14)24-6-5-16-15(9-24)19(23-27-16)13-3-4-17-18(7-13)26-11-25-17/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3
• InChIKey: HPDMTHNJEOKFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5-isopropylpyrimidine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(5-isopropylpyrimidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3545172
• LogD (pH = 7.4): 3.4720192
• Log P: 3.4737618
• Molar Refractivity: 101.5384 cm^3
• Polarizability: 38.828285 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.65
• LOG S: -4.12
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 3