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

• ChemBase ID: 478370
• Molecular Formular: C21H22N4O2S3
• Molecular Mass: 458.61998
• Monoisotopic Mass: 458.09048896
• SMILES: c1(nc(sc1)SC)C(=O)N1Cc2c(c(CNC(=O)c3sc(cc3)C)c(nc2)C)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C21H22N4O2S3/c1-12-4-5-18(30-12)19(26)23-9-16-13(2)22-8-14-10-25(7-6-15(14)16)20(27)17-11-29-21(24-17)28-3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,23,26)
• InChIKey: PQRNKBCIJYEQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.481924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.493147
• LogD (pH = 7.4): 3.6612666
• Log P: 3.6639395
• Molar Refractivity: 122.8891 cm^3
• Polarizability: 45.879932 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: 2.93
• LOG S: -6.89
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4