diethyl({[3-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine

• ChemBase ID: 707368
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCOc2c(C1)cccc2)CC
• InChI: InChI=1S/C21H25N5O2/c1-3-24(4-2)13-16-11-22-20-18(12-23-26(20)14-16)21(27)25-9-10-28-19-8-6-5-7-17(19)15-25/h5-8,11-12,14H,3-4,9-10,13,15H2,1-2H3
• InChIKey: ZJCLJINPOJUIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({[3-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC Traditional name: {[3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• Synonyms: N-{[3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-N-ethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.823343
• LogD (pH = 7.4): 0.93708515
• Log P: 2.0012546
• Molar Refractivity: 119.7921 cm^3
• Polarizability: 41.02467 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.08
• LOG S: -3.35
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5