2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylpyrimidin-4-amine

• ChemBase ID: 760665
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: n1c(c2cc3c(OCC3)cc2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C14H15N3O/c1-2-15-13-5-7-16-14(17-13)11-3-4-12-10(9-11)6-8-18-12/h3-5,7,9H,2,6,8H2,1H3,(H,15,16,17)
• InChIKey: QYHPSYIBKRMVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylpyrimidin-4-amine
• IUPAC Traditional name: 2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylpyrimidin-4-amine
• Synonyms: 2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3645372
• LogD (pH = 7.4): 2.7582095
• Log P: 2.7666373
• Molar Refractivity: 83.1621 cm^3
• Polarizability: 27.183142 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -3.79
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3