1-(cyclopropylmethyl)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 564844
• Molecular Formular: C28H28N4O2S
• Molecular Mass: 484.61252
• Monoisotopic Mass: 484.19329716
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(nc(s1)C)C)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C28H28N4O2S/c1-16-7-10-22-21(5-4-6-24(22)29-16)23-13-20-15-31(28(34)26-17(2)30-18(3)35-26)12-11-25(20)32(27(23)33)14-19-8-9-19/h4-7,10,13,19H,8-9,11-12,14-15H2,1-3H3
• InChIKey: CKCHGQXQRJEFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-(cyclopropylmethyl)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-(cyclopropylmethyl)-6-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(2-methyl-5-quinolinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4872816
• LogD (pH = 7.4): 2.5097063
• Log P: 2.51
• Molar Refractivity: 138.5657 cm^3
• Polarizability: 53.145935 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.04
• LOG S: -6.94
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4