3-(3-acetylphenyl)-1-methyl-6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 343929
• Molecular Formular: C25H28N4O2S
• Molecular Mass: 448.58042
• Monoisotopic Mass: 448.19329716
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)Cc1sc(nc1)N1CCCC1
• Canonical SMILES: CC(=O)c1cccc(c1)c1cc2CN(CCc2n(c1=O)C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C25H28N4O2S/c1-17(30)18-6-5-7-19(12-18)22-13-20-15-28(11-8-23(20)27(2)24(22)31)16-21-14-26-25(32-21)29-9-3-4-10-29/h5-7,12-14H,3-4,8-11,15-16H2,1-2H3
• InChIKey: ATOXGOSCINEUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetylphenyl)-1-methyl-6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(3-acetylphenyl)-1-methyl-6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(3-acetylphenyl)-1-methyl-6-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9946575
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6931
• LogD (pH = 7.4): 2.5493672
• Log P: 2.5851061
• Molar Refractivity: 130.5953 cm^3
• Polarizability: 48.47697 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.14
• LOG S: -4.09
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5