N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 348639
• Molecular Formular: C25H25FN4O3S
• Molecular Mass: 480.5544032
• Monoisotopic Mass: 480.1631399
• SMILES: c1(nc(sc1)C)C(=O)NCc1c2c(CN(C(=O)CCC(=O)c3ccc(cc3)F)CC2)cnc1C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C25H25FN4O3S/c1-15-21(12-28-25(33)22-14-34-16(2)29-22)20-9-10-30(13-18(20)11-27-15)24(32)8-7-23(31)17-3-5-19(26)6-4-17/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,28,33)
• InChIKey: JZKGYBMKRKKJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5224085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6126032
• LogD (pH = 7.4): 1.7807505
• Log P: 1.7834243
• Molar Refractivity: 127.4077 cm^3
• Polarizability: 47.75897 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -6.05
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 7