N-(2,3-dihydro-1-benzofuran-3-yl)-2,5,6-trimethylpyrimidin-4-amine

• ChemBase ID: 526477
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: c1(nc(nc(c1C)C)C)NC1c2c(OC1)cccc2
• Canonical SMILES: Cc1nc(NC2COc3c2cccc3)c(c(n1)C)C
• InChI: InChI=1S/C15H17N3O/c1-9-10(2)16-11(3)17-15(9)18-13-8-19-14-7-5-4-6-12(13)14/h4-7,13H,8H2,1-3H3,(H,16,17,18)
• InChIKey: BUZDSCHEFKYXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1-benzofuran-3-yl)-2,5,6-trimethylpyrimidin-4-amine
• IUPAC Traditional name: N-(2,3-dihydro-1-benzofuran-3-yl)-2,5,6-trimethylpyrimidin-4-amine
• Synonyms: N-(2,3-dihydro-1-benzofuran-3-yl)-2,5,6-trimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.351046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5512484
• LogD (pH = 7.4): 2.755551
• Log P: 2.855187
• Molar Refractivity: 76.2637 cm^3
• Polarizability: 28.18617 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -3.21
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 2