5-(propan-2-yl)-3-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-2-yl}-1,2-oxazole

• ChemBase ID: 544476
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c12n(c(cc(n1)C(=O)N1C(c3noc(c3)C(C)C)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C19H24N6O2/c1-11(2)16-8-14(22-19-20-10-21-25(16)19)18(26)24-7-5-6-15(24)13-9-17(12(3)4)27-23-13/h8-12,15H,5-7H2,1-4H3
• InChIKey: HBAPCRWYMPWUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-3-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC Traditional name: 5-isopropyl-3-(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• Synonyms: 7-isopropyl-5-{[2-(5-isopropyl-3-isoxazolyl)-1-pyrrolidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.858751
• LogD (pH = 7.4): 2.8587525
• Log P: 2.8587525
• Molar Refractivity: 113.214 cm^3
• Polarizability: 37.51714 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.49
• LOG S: -2.31
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 4