1,3-dimethyl-5-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase ID: 591744
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: N1(C(=O)N(C(C1=O)Cc1nc(c2c3c(cnc2C)CNCC3)no1)C)C
• Canonical SMILES: O=C1N(C)C(=O)N(C1Cc1onc(n1)c1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C17H20N6O3/c1-9-14(11-4-5-18-7-10(11)8-19-9)15-20-13(26-21-15)6-12-16(24)23(3)17(25)22(12)2/h8,12,18H,4-7H2,1-3H3
• InChIKey: XFRCSTIITVVGOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-5-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• Synonyms: 1,3-dimethyl-5-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.520886
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9673858
• LogD (pH = 7.4): -1.4070549
• Log P: 0.13893694
• Molar Refractivity: 104.2432 cm^3
• Polarizability: 35.63094 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.69
• LOG S: -2.52
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 3