[(5-ethylpyridin-2-yl)methyl](methyl){[5-(oxolan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

• ChemBase ID: 733402
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c12n(nc(c1)CN(Cc1ncc(cc1)CC)C)CCCN(C2)CC1COCC1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1nn2c(c1)CN(CCC2)CC1COCC1)C
• InChI: InChI=1S/C22H33N5O/c1-3-18-5-6-20(23-12-18)14-25(2)15-21-11-22-16-26(8-4-9-27(22)24-21)13-19-7-10-28-17-19/h5-6,11-12,19H,3-4,7-10,13-17H2,1-2H3
• InChIKey: SPDSBWRRBRQCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-ethylpyridin-2-yl)methyl](methyl){[5-(oxolan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• IUPAC Traditional name: [(5-ethylpyridin-2-yl)methyl](methyl){[5-(oxolan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• Synonyms: 1-(5-ethyl-2-pyridinyl)-N-methyl-N-{[5-(tetrahydro-3-furanylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3409873
• LogD (pH = 7.4): 0.8108634
• Log P: 1.7388448
• Molar Refractivity: 124.4679 cm^3
• Polarizability: 43.737576 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.26
• LOG S: -0.76
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 7