4-(2-amino-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)-N-methylbenzene-1-sulfonamide

• ChemBase ID: 664056
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: S(=O)(=O)(c1ccc(c2c(c(nc3c2CNCC3)N)C#N)cc1)NC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)S(=O)(=O)NC)CNCC2
• InChI: InChI=1S/C16H17N5O2S/c1-19-24(22,23)11-4-2-10(3-5-11)15-12(8-17)16(18)21-14-6-7-20-9-13(14)15/h2-5,19-20H,6-7,9H2,1H3,(H2,18,21)
• InChIKey: RFRKTAJZHLHKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-amino-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)-N-methylbenzenesulfonamide
• Synonyms: 4-(2-amino-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.141475
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.621419
• LogD (pH = 7.4): -1.2785434
• Log P: 0.20498668
• Molar Refractivity: 92.8072 cm^3
• Polarizability: 36.706444 Å^3
• Polar Surface Area: 120.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.66
• LOG S: -1.52
• Polar Surface Area: 120.9 Å^2
• Rotatable Bonds: 2