dimethyl({[3-methyl-7-(1-methyl-1H-indole-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}sulfamoyl)amine

• ChemBase ID: 397036
• Molecular Formular: C22H27N5O3S
• Molecular Mass: 441.54648
• Monoisotopic Mass: 441.18346075
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(c(CNS(=O)(=O)N(C)C)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H27N5O3S/c1-15-19(13-24-31(29,30)25(2)3)18-9-10-27(14-17(18)12-23-15)22(28)21-11-16-7-5-6-8-20(16)26(21)4/h5-8,11-12,24H,9-10,13-14H2,1-4H3
• InChIKey: DBEJVSHLASBIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[3-methyl-7-(1-methyl-1H-indole-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}sulfamoyl)amine
• IUPAC Traditional name: dimethyl({[3-methyl-7-(1-methylindole-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}sulfamoyl)amine
• Synonyms: N,N-dimethyl-N'-({3-methyl-7-[(1-methyl-1H-indol-2-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.870174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4534773
• LogD (pH = 7.4): 0.6199121
• Log P: 0.62268835
• Molar Refractivity: 121.2336 cm^3
• Polarizability: 47.737526 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.57
• LOG S: -5.88
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3