[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 789250
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C13H13N3O/c14-8-10-7-9-3-1-4-11(12(9)17-10)13-15-5-2-6-16-13/h1-6,10H,7-8,14H2
• InChIKey: UFEPIIJCKIXSHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6186002
• LogD (pH = 7.4): -0.39491525
• Log P: 1.4955868
• Molar Refractivity: 75.5262 cm^3
• Polarizability: 25.744165 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -0.7
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2