ethyl 2-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase ID: 385830
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c12n(nc(c1)CN(Cc1n3c(nc1)cccc3)C)CCCN(C(=O)OCC)C2
• Canonical SMILES: CCOC(=O)N1CCCn2c(C1)cc(n2)CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C20H26N6O2/c1-3-28-20(27)24-8-6-10-26-17(15-24)11-16(22-26)13-23(2)14-18-12-21-19-7-4-5-9-25(18)19/h4-5,7,9,11-12H,3,6,8,10,13-15H2,1-2H3
• InChIKey: ADMUVQMXCUQEMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC Traditional name: ethyl 2-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• Synonyms: ethyl 2-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.27348372
• LogD (pH = 7.4): 0.7497908
• Log P: 0.8075785
• Molar Refractivity: 119.3104 cm^3
• Polarizability: 40.802864 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.04
• LOG S: -1.87
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 6