methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase ID: 405475
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c12c(cnn1cc(cn2)CN(Cc1noc2c1CCCC2)C)c1ccccc1
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-26(15-20-18-9-5-6-10-21(18)28-25-20)13-16-11-23-22-19(12-24-27(22)14-16)17-7-3-2-4-8-17/h2-4,7-8,11-12,14H,5-6,9-10,13,15H2,1H3
• InChIKey: LZAMAFQTMVZAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC Traditional name: methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• Synonyms: N-methyl-1-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9435847
• LogD (pH = 7.4): 3.6079059
• Log P: 3.628433
• Molar Refractivity: 120.4986 cm^3
• Polarizability: 42.45103 Å^3
• Polar Surface Area: 59.46 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: 2.48
• LOG S: -3.03
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 5