6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-4-amine

• ChemBase ID: 532172
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: c12c(c3cc(ncn3)N)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ncnc(c1)N
• InChI: InChI=1S/C13H14N4O/c14-6-9-4-8-2-1-3-10(13(8)18-9)11-5-12(15)17-7-16-11/h1-3,5,7,9H,4,6,14H2,(H2,15,16,17)
• InChIKey: QOVDHRNLWKMUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-4-amine
• IUPAC Traditional name: 6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-4-amine
• Synonyms: 6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9971528
• LogD (pH = 7.4): -0.88714164
• Log P: 0.99334323
• Molar Refractivity: 69.8932 cm^3
• Polarizability: 27.554688 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.01
• LOG S: 0.05
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 2