1,3-dimethyl-6-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 580319
• Molecular Formular: C16H21N5O4
• Molecular Mass: 347.36904
• Monoisotopic Mass: 347.15935418
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C16H21N5O4/c1-9(2)13-17-14(25-18-13)10-6-5-7-21(10)15(23)11-8-12(22)20(4)16(24)19(11)3/h8-10H,5-7H2,1-4H3
• InChIKey: AHRRVQMFRYYKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0722634
• LogD (pH = 7.4): 1.0722636
• Log P: 1.0722636
• Molar Refractivity: 90.3514 cm^3
• Polarizability: 33.224022 Å^3
• Polar Surface Area: 99.85 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: 0.11
• LOG S: -3.14
• Polar Surface Area: 103.23 Å^2
• Rotatable Bonds: 3