methyl 3-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 504614
• Molecular Formular: C26H30N4O6
• Molecular Mass: 494.5396
• Monoisotopic Mass: 494.2165347
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C(=O)c1nc2n(c1)ccc(c2)C
• InChI: InChI=1S/C26H30N4O6/c1-17-6-8-29-15-19(27-22(29)13-17)25(32)28-9-7-20-24(26(33)34-2)21(14-23(31)30(20)11-10-28)36-16-18-5-3-4-12-35-18/h6,8,13-15,18H,3-5,7,9-12,16H2,1-2H3
• InChIKey: ZYRNMRGSFKWRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-7-oxo-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: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1459806
• LogD (pH = 7.4): 1.1507182
• Log P: 1.1507789
• Molar Refractivity: 134.6848 cm^3
• Polarizability: 49.97124 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.7
• LOG S: -4.86
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 5