5-acetyl-6-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase ID: 546854
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cc(C(=O)C)c([nH]c1=O)C)CCNC2
• InChI: InChI=1S/C19H19N5O3/c1-9-14(11(3)25)6-15(18(26)22-9)19-23-17(24-27-19)16-10(2)21-8-12-7-20-5-4-13(12)16/h6,8,20H,4-5,7H2,1-3H3,(H,22,26)
• InChIKey: STVBCEHWAXCDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-acetyl-6-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
• Synonyms: 5-acetyl-6-methyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.714353
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0242853
• LogD (pH = 7.4): -0.46388003
• Log P: 0.9753056
• Molar Refractivity: 112.3634 cm^3
• Polarizability: 37.725468 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.05
• LOG S: -3.13
• Polar Surface Area: 113.77 Å^2
• Rotatable Bonds: 3