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

• ChemBase ID: 551662
• Molecular Formular: C19H19ClN4O
• Molecular Mass: 354.83336
• Monoisotopic Mass: 354.12473893
• SMILES: c12c(noc2CCN(c2cc(ncn2)C(C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C19H19ClN4O/c1-12(2)16-9-18(22-11-21-16)24-8-7-17-15(10-24)19(23-25-17)13-3-5-14(20)6-4-13/h3-6,9,11-12H,7-8,10H2,1-2H3
• InChIKey: QUEXVTIDVJQHTQ-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-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-isopropylpyrimidine
• Synonyms: 3-(4-chlorophenyl)-5-(6-isopropylpyrimidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2452917
• LogD (pH = 7.4): 4.577946
• Log P: 4.584456
• Molar Refractivity: 100.1784 cm^3
• Polarizability: 38.22423 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.36
• LOG S: -4.66
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3