1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}spiro[azepane-4,2'-chromene]

• ChemBase ID: 571155
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c12c(cnn1cccn2)CN1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: c1ccc2c(c1)C=CC1(O2)CCCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C21H22N4O/c1-2-6-19-17(5-1)7-9-21(26-19)8-3-12-24(14-10-21)16-18-15-23-25-13-4-11-22-20(18)25/h1-2,4-7,9,11,13,15H,3,8,10,12,14,16H2
• InChIKey: ZXMSONIUYVJXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}spiro[azepane-4,2'-chromene]
• IUPAC Traditional name: 1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}spiro[azepane-4,2'-chromene]
• Synonyms: 1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1648517
• LogD (pH = 7.4): 1.9142623
• Log P: 3.048855
• Molar Refractivity: 113.7079 cm^3
• Polarizability: 39.135765 Å^3
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -3.87
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 2