methyl 7-oxo-3-[2-(pyrimidin-2-ylsulfanyl)acetyl]-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 426011
• Molecular Formular: C22H22N4O5S2
• Molecular Mass: 486.56388
• Monoisotopic Mass: 486.10316182
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CSc1ncccn1)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)CSc1ncccn1
• InChI: InChI=1S/C22H22N4O5S2/c1-30-21(29)20-16-3-7-25(19(28)14-33-22-23-5-2-6-24-22)8-9-26(16)18(27)11-17(20)31-12-15-4-10-32-13-15/h2,4-6,10-11,13H,3,7-9,12,14H2,1H3
• InChIKey: WWGRLGYXSAYTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-3-[2-(pyrimidin-2-ylsulfanyl)acetyl]-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-3-[2-(pyrimidin-2-ylsulfanyl)acetyl]-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-3-[(2-pyrimidinylthio)acetyl]-9-(3-thienylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.716612
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.99945587
• LogD (pH = 7.4): 0.99951947
• Log P: 0.9995203
• Molar Refractivity: 127.3451 cm^3
• Polarizability: 47.688198 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: 1.52
• LOG S: -4.17
• Polar Surface Area: 103.62 Å^2
• Rotatable Bonds: 7