N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 557626
• Molecular Formular: C16H19FN4O
• Molecular Mass: 302.3466632
• Monoisotopic Mass: 302.15428947
• SMILES: n1c(c(cnc1NCC1Cc2c(OC1)cccc2)F)N(C)C
• Canonical SMILES: CN(c1nc(NCC2COc3c(C2)cccc3)ncc1F)C
• InChI: InChI=1S/C16H19FN4O/c1-21(2)15-13(17)9-19-16(20-15)18-8-11-7-12-5-3-4-6-14(12)22-10-11/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,19,20)
• InChIKey: ABHMZYGWOCPJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.143246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6408997
• LogD (pH = 7.4): 2.831833
• Log P: 2.8349626
• Molar Refractivity: 86.2926 cm^3
• Polarizability: 31.013159 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -3.99
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4