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

• ChemBase ID: 555649
• Molecular Formular: C21H22N4O3S
• Molecular Mass: 410.48938
• Monoisotopic Mass: 410.14126158
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4occc4)c(nc3)C)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)C
• InChI: InChI=1S/C21H22N4O3S/c1-12-17(10-23-20(26)18-5-4-8-28-18)16-6-7-25(11-15(16)9-22-12)21(27)19-13(2)24-14(3)29-19/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,23,26)
• InChIKey: GGDDWJSSEXQKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68311983
• LogD (pH = 7.4): 0.85132676
• Log P: 0.8540008
• Molar Refractivity: 110.2899 cm^3
• Polarizability: 40.935165 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -5.38
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4