5-fluoro-N2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 832051
• Molecular Formular: C17H21FN4O2
• Molecular Mass: 332.3726432
• Monoisotopic Mass: 332.16485415
• SMILES: n1c(c(cnc1NCC1Cc2c(OC1)c(OC)ccc2)F)N(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C17H21FN4O2/c1-22(2)16-13(18)9-20-17(21-16)19-8-11-7-12-5-4-6-14(23-3)15(12)24-10-11/h4-6,9,11H,7-8,10H2,1-3H3,(H,19,20,21)
• InChIKey: LEMGDQLTRKLVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: 5-fluoro-N2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: 5-fluoro-N~2~-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.143244
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4832284
• LogD (pH = 7.4): 2.6741617
• Log P: 2.6772914
• Molar Refractivity: 92.7558 cm^3
• Polarizability: 33.556255 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.07