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

• ChemBase ID: 457310
• Molecular Formular: C27H30N4O3S
• Molecular Mass: 490.6171
• Monoisotopic Mass: 490.20386184
• SMILES: N1(C(=O)C2(c3ccc(cc3)OC)CCCC2)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C27H30N4O3S/c1-18-23(14-30-25(32)24-15-28-17-35-24)22-9-12-31(16-19(22)13-29-18)26(33)27(10-3-4-11-27)20-5-7-21(34-2)8-6-20/h5-8,13,15,17H,3-4,9-12,14,16H2,1-2H3,(H,30,32)
• InChIKey: WLQSTDOOIHOYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.54019
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7154028
• LogD (pH = 7.4): 2.8835492
• Log P: 2.8862255
• Molar Refractivity: 135.8567 cm^3
• Polarizability: 51.698177 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.5
• LOG S: -5.54
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5