5-fluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 549072
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: n1c(c(cnc1NCC1Cc2c(OC1)cc(cc2)OC)F)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C19H23FN4O2/c1-25-15-5-4-14-8-13(12-26-17(14)9-15)10-21-19-22-11-16(20)18(23-19)24-6-2-3-7-24/h4-5,9,11,13H,2-3,6-8,10,12H2,1H3,(H,21,22,23)
• InChIKey: PMZOVAUMDIXSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-fluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• Synonyms: 5-fluoro-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.135927
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9067674
• LogD (pH = 7.4): 3.0803118
• Log P: 3.0830889
• Molar Refractivity: 100.2968 cm^3
• Polarizability: 36.502304 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.31
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5