N2-(2,3-dihydro-1-benzofuran-3-yl)-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 520930
• Molecular Formular: C14H15FN4O
• Molecular Mass: 274.2935032
• Monoisotopic Mass: 274.12298934
• SMILES: n1c(c(cnc1NC1c2c(OC1)cccc2)F)N(C)C
• Canonical SMILES: CN(c1nc(ncc1F)NC1COc2c1cccc2)C
• InChI: InChI=1S/C14H15FN4O/c1-19(2)13-10(15)7-16-14(18-13)17-11-8-20-12-6-4-3-5-9(11)12/h3-7,11H,8H2,1-2H3,(H,16,17,18)
• InChIKey: OJNBGSTYWVEVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(2,3-dihydro-1-benzofuran-3-yl)-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-(2,3-dihydro-1-benzofuran-3-yl)-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-(2,3-dihydro-1-benzofuran-3-yl)-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.597233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3392107
• LogD (pH = 7.4): 2.4990363
• Log P: 2.5015469
• Molar Refractivity: 76.5976 cm^3
• Polarizability: 27.41684 Å^3
• Polar Surface Area: 50.28 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: 2.02
• LOG S: -3.0
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3