methyl 9-(cyclopentyloxy)-7-oxo-3-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 682999
• Molecular Formular: C23H25N5O5
• Molecular Mass: 451.4751
• Monoisotopic Mass: 451.18556893
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C23H25N5O5/c1-32-23(31)20-17-7-10-26(22(30)16-14-25-28-9-4-8-24-21(16)28)11-12-27(17)19(29)13-18(20)33-15-5-2-3-6-15/h4,8-9,13-15H,2-3,5-7,10-12H2,1H3
• InChIKey: WOYVPHHUTAHKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(cyclopentyloxy)-7-oxo-3-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(cyclopentyloxy)-7-oxo-3-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(cyclopentyloxy)-7-oxo-3-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-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): 0.6364711
• LogD (pH = 7.4): 0.63647455
• Log P: 0.63647455
• Molar Refractivity: 131.4103 cm^3
• Polarizability: 44.79368 Å^3
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.5
• LOG S: -3.38
• Polar Surface Area: 108.03 Å^2
• Rotatable Bonds: 4