9-methoxy-N-methyl-7-oxo-3-(quinolin-6-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 533607
• Molecular Formular: C26H27N5O3S
• Molecular Mass: 489.58928
• Monoisotopic Mass: 489.18346075
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc2c(nccc2)cc1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H27N5O3S/c1-29(17-23-28-9-13-35-23)26(33)25-21-7-10-30(11-12-31(21)24(32)15-22(25)34-2)16-18-5-6-20-19(14-18)4-3-8-27-20/h3-6,8-9,13-15H,7,10-12,16-17H2,1-2H3
• InChIKey: ZFDLDQQUIQVTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-methyl-7-oxo-3-(quinolin-6-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-methyl-7-oxo-3-(quinolin-6-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-methyl-7-oxo-3-(6-quinolinylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9582815
• LogD (pH = 7.4): 0.72144914
• Log P: 1.1207194
• Molar Refractivity: 136.8682 cm^3
• Polarizability: 52.783424 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.44
• LOG S: -2.97
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5