N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-{[4-(propan-2-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 409437
• Molecular Formular: C27H35N5O4
• Molecular Mass: 493.5979
• Monoisotopic Mass: 493.26890463
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(OC(C)C)cc1)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C27H35N5O4/c1-20(2)36-22-7-5-21(6-8-22)18-30-13-9-23-26(24(35-3)17-25(33)32(23)16-15-30)27(34)29-10-4-12-31-14-11-28-19-31/h5-8,11,14,17,19-20H,4,9-10,12-13,15-16,18H2,1-3H3,(H,29,34)
• InChIKey: PDWIIVBCRJLXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-{[4-(propan-2-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-3-[(4-isopropoxyphenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-3-(4-isopropoxybenzyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175113
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4002186
• LogD (pH = 7.4): 0.57176
• Log P: 0.8655547
• Molar Refractivity: 141.3387 cm^3
• Polarizability: 53.261223 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.33
• LOG S: -4.81
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 8