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

• ChemBase ID: 401982
• Molecular Formular: C25H25ClN4O2S
• Molecular Mass: 481.0096
• Monoisotopic Mass: 480.13867474
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C25H25ClN4O2S/c1-16-21(12-29-23(31)22-13-27-15-33-22)20-7-10-30(14-17(20)11-28-16)24(32)25(8-2-9-25)18-3-5-19(26)6-4-18/h3-6,11,13,15H,2,7-10,12,14H2,1H3,(H,29,31)
• InChIKey: MKHVILSWTZWJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-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-chlorophenyl)cyclobutanecarbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-[(7-{[1-(4-chlorophenyl)cyclobutyl]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: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0325503
• LogD (pH = 7.4): 3.2006965
• Log P: 3.2033727
• Molar Refractivity: 129.5973 cm^3
• Polarizability: 49.220608 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.73
• LOG S: -6.38
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5