5-fluoro-N,N-dimethyl-2-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyrimidin-4-amine

• ChemBase ID: 604501
• Molecular Formular: C19H26FN5O
• Molecular Mass: 359.4410432
• Monoisotopic Mass: 359.2121387
• SMILES: n1c(c(cnc1OC(CN(Cc1cnccc1)C)CCC=C)F)N(C)C
• Canonical SMILES: C=CCCC(Oc1ncc(c(n1)N(C)C)F)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H26FN5O/c1-5-6-9-16(14-25(4)13-15-8-7-10-21-11-15)26-19-22-12-17(20)18(23-19)24(2)3/h5,7-8,10-12,16H,1,6,9,13-14H2,2-4H3
• InChIKey: MBQVCAHUQVSGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N,N-dimethyl-2-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyrimidin-4-amine
• IUPAC Traditional name: 5-fluoro-N,N-dimethyl-2-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyrimidin-4-amine
• Synonyms: 5-fluoro-N,N-dimethyl-2-[(1-{[methyl(pyridin-3-ylmethyl)amino]methyl}pent-4-en-1-yl)oxy]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7999806
• LogD (pH = 7.4): 2.5743482
• Log P: 3.4657454
• Molar Refractivity: 102.7537 cm^3
• Polarizability: 38.414516 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.02
• LOG S: -2.95
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 10