4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyrimidin-2-amine

• ChemBase ID: 401352
• Molecular Formular: C17H16ClN5O
• Molecular Mass: 341.79484
• Monoisotopic Mass: 341.10433784
• SMILES: c12c(noc2CCN(c2nc(nc(c2)C)N)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H16ClN5O/c1-10-8-15(21-17(19)20-10)23-7-6-14-13(9-23)16(22-24-14)11-2-4-12(18)5-3-11/h2-5,8H,6-7,9H2,1H3,(H2,19,20,21)
• InChIKey: GPRMVBXTKDLWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyrimidin-2-amine
• Synonyms: 4-[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.015123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3572382
• LogD (pH = 7.4): 2.516302
• Log P: 3.1907942
• Molar Refractivity: 95.6234 cm^3
• Polarizability: 35.689873 Å^3
• Polar Surface Area: 81.07 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: 2.59
• LOG S: -3.9
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 2