9-methoxy-N-(3-methylbutyl)-7-oxo-3-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 568727
• Molecular Formular: C23H28N6O4
• Molecular Mass: 452.50622
• Monoisotopic Mass: 452.21720341
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C23H28N6O4/c1-15(2)5-8-25-22(31)20-17-6-10-27(11-12-28(17)19(30)13-18(20)33-3)23(32)16-14-26-29-9-4-7-24-21(16)29/h4,7,9,13-15H,5-6,8,10-12H2,1-3H3,(H,25,31)
• InChIKey: BYSKPXXBONNHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995911
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.06980786
• LogD (pH = 7.4): -0.06980319
• Log P: -0.06980312
• Molar Refractivity: 135.3691 cm^3
• Polarizability: 45.933662 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.09
• LOG S: -5.01
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 4