3-(2,6-dimethoxypyridine-3-carbonyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 381593
• Molecular Formular: C24H26N4O6S
• Molecular Mass: 498.55144
• Monoisotopic Mass: 498.15730557
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(nc(cc1)OC)OC)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C24H26N4O6S/c1-32-18-12-20(29)28-10-9-27(24(31)16-4-5-19(33-2)26-23(16)34-3)8-6-17(28)21(18)22(30)25-13-15-7-11-35-14-15/h4-5,7,11-12,14H,6,8-10,13H2,1-3H3,(H,25,30)
• InChIKey: UZSFOVHDYSUEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethoxypyridine-3-carbonyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-(2,6-dimethoxypyridine-3-carbonyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473225
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8003633
• LogD (pH = 7.4): 0.80036706
• Log P: 0.8003671
• Molar Refractivity: 132.3462 cm^3
• Polarizability: 48.948612 Å^3
• Polar Surface Area: 110.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.73
• LOG S: -5.47
• Polar Surface Area: 111.99 Å^2
• Rotatable Bonds: 4