1-(3-oxo-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 714453
• Molecular Formular: C16H21N5O4
• Molecular Mass: 347.36904
• Monoisotopic Mass: 347.15935418
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCn2c(=O)[nH]c(=O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H21N5O4/c1-10(2)14-18-15(25-19-14)11-4-3-7-21(11)13(23)6-9-20-8-5-12(22)17-16(20)24/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H,17,22,24)
• InChIKey: LCVWFPXVLKJHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-oxo-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0072902
• LogD (pH = 7.4): 1.0054473
• Log P: 1.0073138
• Molar Refractivity: 88.9334 cm^3
• Polarizability: 33.224026 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.94
• LOG S: -2.24
• Polar Surface Area: 114.09 Å^2
• Rotatable Bonds: 5