5-cyano-6-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 402464
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: n1c(NC(=O)N2Cc3c(c(C#N)c(nc3)C)CC2)snc1C
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C14H14N6OS/c1-8-12(5-15)11-3-4-20(7-10(11)6-16-8)14(21)18-13-17-9(2)19-22-13/h6H,3-4,7H2,1-2H3,(H,17,18,19,21)
• InChIKey: PCDMZDUINURLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-6-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: 5-cyano-6-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: 5-cyano-6-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.225602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4892895
• LogD (pH = 7.4): 1.4887942
• Log P: 1.4894217
• Molar Refractivity: 84.5889 cm^3
• Polarizability: 30.368046 Å^3
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.19
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 1