2,6-dimethyl-5-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 719568
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H23N5O3/c1-9(2)15-20-17(25-21-15)13-6-5-7-22(13)14(23)8-12-10(3)18-11(4)19-16(12)24/h9,13H,5-8H2,1-4H3,(H,18,19,24)
• InChIKey: VQTOMOIJCIRQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0807661
• LogD (pH = 7.4): 1.0748488
• Log P: 1.0808456
• Molar Refractivity: 93.0757 cm^3
• Polarizability: 34.507576 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.38
• LOG S: -2.04
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 4