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

• ChemBase ID: 575738
• Molecular Formular: C25H31N5O3S
• Molecular Mass: 481.61034
• Monoisotopic Mass: 481.21476088
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(SC)cc1)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C25H31N5O3S/c1-33-22-16-23(31)30-15-14-28(17-19-4-6-20(34-2)7-5-19)12-8-21(30)24(22)25(32)27-9-3-11-29-13-10-26-18-29/h4-7,10,13,16,18H,3,8-9,11-12,14-15,17H2,1-2H3,(H,27,32)
• InChIKey: JSPLWBMQQPHDNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186039
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2660646
• LogD (pH = 7.4): 0.6309644
• Log P: 0.8780601
• Molar Refractivity: 138.467 cm^3
• Polarizability: 51.941105 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.13
• LOG S: -4.66
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 7