N-{[7-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 394633
• Molecular Formular: C21H24N4O3S2
• Molecular Mass: 444.57026
• Monoisotopic Mass: 444.12898265
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)c3c(cc([nH]3)C)C)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C21H24N4O3S2/c1-13-9-14(2)24-20(13)21(26)25-7-6-17-16(12-25)10-22-15(3)18(17)11-23-30(27,28)19-5-4-8-29-19/h4-5,8-10,23-24H,6-7,11-12H2,1-3H3
• InChIKey: XEMLLFYTZSUKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[7-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-({7-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7849865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9933233
• LogD (pH = 7.4): 2.1446333
• Log P: 2.1627834
• Molar Refractivity: 118.0467 cm^3
• Polarizability: 45.09058 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.5
• LOG S: -5.69
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4