2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine

• ChemBase ID: 458661
• Molecular Formular: C19H30FN7
• Molecular Mass: 375.4868032
• Monoisotopic Mass: 375.25467222
• SMILES: n1c(N2CC(c3n(ccn3)CCCN(C)C)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C19H30FN7/c1-24(2)9-6-11-26-12-8-21-17(26)15-7-5-10-27(14-15)19-22-13-16(20)18(23-19)25(3)4/h8,12-13,15H,5-7,9-11,14H2,1-4H3
• InChIKey: ILMDCAXPSGLCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine
• Synonyms: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-5-fluoro-N,N-dimethyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.064513
• LogD (pH = 7.4): 0.059484664
• Log P: 2.4142532
• Molar Refractivity: 108.8743 cm^3
• Polarizability: 39.639244 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.34
• LOG S: -3.78
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 7