methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 832966
• Molecular Formular: C26H31N5O5
• Molecular Mass: 493.55484
• Monoisotopic Mass: 493.23251912
• SMILES: c12c(c(cc(=O)n1CCN(Cc1n(c3ncccn3)ccc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C26H31N5O5/c1-34-25(33)24-21-8-12-29(17-19-6-4-11-30(19)26-27-9-5-10-28-26)13-14-31(21)23(32)16-22(24)36-18-20-7-2-3-15-35-20/h4-6,9-11,16,20H,2-3,7-8,12-15,17-18H2,1H3
• InChIKey: WSBFAIXVBNFILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-3-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-9-(tetrahydro-2H-pyran-2-ylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.042646825
• LogD (pH = 7.4): 1.5326537
• Log P: 1.7454033
• Molar Refractivity: 146.0483 cm^3
• Polarizability: 51.257526 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 1.82
• LOG S: -3.0
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 7