N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 393274
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2cnn3c2nccc3)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H27N5O2/c1-2-3-8-18-16-26(15-17-7-4-5-9-20(17)29-18)13-11-24-22(28)19-14-25-27-12-6-10-23-21(19)27/h4-7,9-10,12,14,18H,2-3,8,11,13,15-16H2,1H3,(H,24,28)
• InChIKey: GRYSOFUAWHVXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.777912
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1606278
• LogD (pH = 7.4): 2.7107837
• Log P: 2.9694452
• Molar Refractivity: 123.0194 cm^3
• Polarizability: 42.86887 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.41
• LOG S: -4.61
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5