N,N-diethyl-15-methyl-13-oxo-9-(pyridin-2-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase ID: 831786
• Molecular Formular: C24H25N3O2S
• Molecular Mass: 419.5392
• Monoisotopic Mass: 419.16674806
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2ncccc2)cccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccccn1)C)CC
• InChI: InChI=1S/C24H25N3O2S/c1-4-26(5-2)24(29)23-19-15-22(17-10-8-9-13-25-17)30-21-12-7-6-11-18(21)27(19)16(3)14-20(23)28/h6-14,22H,4-5,15H2,1-3H3
• InChIKey: RYVAPWNQLNPVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-15-methyl-13-oxo-9-(pyridin-2-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC Traditional name: N,N-diethyl-15-methyl-13-oxo-9-(pyridin-2-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• Synonyms: N,N-diethyl-11-methyl-9-oxo-6-(2-pyridinyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3738194
• LogD (pH = 7.4): 3.3924956
• Log P: 3.3927393
• Molar Refractivity: 124.968 cm^3
• Polarizability: 46.48348 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.36
• LOG S: -4.4
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2