dimethyl({[3-methyl-7-(thiophene-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}sulfamoyl)amine

• ChemBase ID: 421326
• Molecular Formular: C17H22N4O3S2
• Molecular Mass: 394.51158
• Monoisotopic Mass: 394.11333258
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cscc3)CC2)cnc1C)N(C)C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C2)C(=O)c1cscc1
• InChI: InChI=1S/C17H22N4O3S2/c1-12-16(9-19-26(23,24)20(2)3)15-4-6-21(10-14(15)8-18-12)17(22)13-5-7-25-11-13/h5,7-8,11,19H,4,6,9-10H2,1-3H3
• InChIKey: JUQVVIYLOATQQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[3-methyl-7-(thiophene-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}sulfamoyl)amine
• IUPAC Traditional name: dimethyl({[3-methyl-7-(thiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}sulfamoyl)amine
• Synonyms: N,N-dimethyl-N'-{[3-methyl-7-(3-thienylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.870175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.00852146
• LogD (pH = 7.4): 0.15791483
• Log P: 0.16069114
• Molar Refractivity: 102.4787 cm^3
• Polarizability: 39.500786 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -4.63
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3