methyl 3-(5-methylpyrazine-2-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 605715
• Molecular Formular: C26H28N4O5
• Molecular Mass: 476.52432
• Monoisotopic Mass: 476.20597002
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ncc(nc1)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C26H28N4O5/c1-18-16-28-20(17-27-18)25(32)29-11-10-21-24(26(33)34-2)22(15-23(31)30(21)13-12-29)35-14-6-9-19-7-4-3-5-8-19/h3-5,7-8,15-17H,6,9-14H2,1-2H3
• InChIKey: UQCGDBMKIUVGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-methylpyrazine-2-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(5-methylpyrazine-2-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(5-methyl-2-pyrazinyl)carbonyl]-7-oxo-9-(3-phenylpropoxy)-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): 1.141623
• LogD (pH = 7.4): 1.1416245
• Log P: 1.1416246
• Molar Refractivity: 131.1558 cm^3
• Polarizability: 49.20802 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.92
• LOG S: -5.14
• Polar Surface Area: 103.62 Å^2
• Rotatable Bonds: 7