methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 772784
• Molecular Formular: C25H31N5O4
• Molecular Mass: 465.54474
• Monoisotopic Mass: 465.2376045
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1nc(ccc1)C)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C25H31N5O4/c1-18-6-4-8-20(27-18)17-29-10-9-21-24(25(32)33-3)22(14-23(31)30(21)12-11-29)34-13-5-7-19-15-26-28(2)16-19/h4,6,8,14-16H,5,7,9-13,17H2,1-3H3
• InChIKey: NBVKGJYNCGIEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-[(6-methyl-2-pyridinyl)methyl]-7-oxo-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): 0.032709006
• LogD (pH = 7.4): 1.0676993
• Log P: 1.1261829
• Molar Refractivity: 141.7368 cm^3
• Polarizability: 49.17502 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: 1.6
• LOG S: -4.04
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 8