2-(1-benzofuran-2-yl)-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 489323
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: c1(c2nc(NC(C)C)ccn2)oc2c(c1)cccc2
• Canonical SMILES: CC(Nc1ccnc(n1)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C15H15N3O/c1-10(2)17-14-7-8-16-15(18-14)13-9-11-5-3-4-6-12(11)19-13/h3-10H,1-2H3,(H,16,17,18)
• InChIKey: OCEAKXOBVWJIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-N-isopropylpyrimidin-4-amine
• Synonyms: 2-(1-benzofuran-2-yl)-N-isopropylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.945469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4873178
• LogD (pH = 7.4): 3.49216
• Log P: 3.4922223
• Molar Refractivity: 86.5267 cm^3
• Polarizability: 29.909336 Å^3
• Polar Surface Area: 50.95 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: 2.65
• LOG S: -3.31
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3