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

• ChemBase ID: 536057
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c12n(ncc1CN(Cc1noc3c1CCCC3)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)Cc1noc2c1CCCC2
• InChI: InChI=1S/C18H23N5O/c1-12-8-13(2)23-18(20-12)14(9-19-23)10-22(3)11-16-15-6-4-5-7-17(15)24-21-16/h8-9H,4-7,10-11H2,1-3H3
• InChIKey: XMKPSHOXVLHHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC Traditional name: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• Synonyms: 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-methyl-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): 1.559411
• LogD (pH = 7.4): 2.2873514
• Log P: 2.3121393
• Molar Refractivity: 105.1036 cm^3
• Polarizability: 35.020187 Å^3
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -2.62
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 4