methyl 3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 551355
• Molecular Formular: C25H31N5O4
• Molecular Mass: 465.54474
• Monoisotopic Mass: 465.2376045
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(nn(c1)C)C)CC2)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C25H31N5O4/c1-18-20(16-28(2)27-18)17-29-10-8-21-24(25(32)33-3)22(14-23(31)30(21)12-11-29)34-13-5-7-19-6-4-9-26-15-19/h4,6,9,14-16H,5,7-8,10-13,17H2,1-3H3
• InChIKey: JFQLUFMSSQYNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-[3-(3-pyridinyl)propoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0105969
• LogD (pH = 7.4): 0.7955659
• Log P: 1.044711
• Molar Refractivity: 142.259 cm^3
• Polarizability: 49.17149 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.55
• LOG S: -3.65
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 8