3-[(3,5-dimethylphenyl)methyl]-9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 339460
• Molecular Formular: C26H33N5O3
• Molecular Mass: 463.57192
• Monoisotopic Mass: 463.25833994
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(cc(c1)C)C)CC2)OC)C(=O)NCCCn1nccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C26H33N5O3/c1-19-14-20(2)16-21(15-19)18-29-11-6-22-25(23(34-3)17-24(32)31(22)13-12-29)26(33)27-7-4-9-30-10-5-8-28-30/h5,8,10,14-17H,4,6-7,9,11-13,18H2,1-3H3,(H,27,33)
• InChIKey: CQHUKVXKVGATQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethylphenyl)methyl]-9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[(3,5-dimethylphenyl)methyl]-9-methoxy-7-oxo-N-[3-(pyrazol-1-yl)propyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(3,5-dimethylbenzyl)-9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.219314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6541062
• LogD (pH = 7.4): 1.0710622
• Log P: 1.5993397
• Molar Refractivity: 146.8424 cm^3
• Polarizability: 50.57819 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.93
• LOG S: -5.33
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 7