{7-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 659829
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CN)nc(nc(c1C)C)N1CCCC1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C19H23FN4O/c1-11-12(2)22-19(24-5-3-4-6-24)23-17(11)16-9-14(20)7-13-8-15(10-21)25-18(13)16/h7,9,15H,3-6,8,10,21H2,1-2H3
• InChIKey: UMPGKAOLEIJZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: {7-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl}methanamine
• Synonyms: 1-[7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23613429
• LogD (pH = 7.4): 1.3276922
• Log P: 3.2079325
• Molar Refractivity: 96.644 cm^3
• Polarizability: 37.36409 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -3.29
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 3