4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine

• ChemBase ID: 717967
• Molecular Formular: C18H21FN6
• Molecular Mass: 340.3979432
• Monoisotopic Mass: 340.18117292
• SMILES: c1(nc(nc(c1C)C)N)N1CCC(c2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)c1nc(N)nc(c1C)C
• InChI: InChI=1S/C18H21FN6/c1-10-11(2)21-18(20)24-17(10)25-7-5-12(6-8-25)16-22-14-4-3-13(19)9-15(14)23-16/h3-4,9,12H,5-8H2,1-2H3,(H,22,23)(H2,20,21,24)
• InChIKey: ZRPHVWUSBQYFKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine
• Synonyms: 4-[4-(5-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.458897
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7024029
• LogD (pH = 7.4): 2.5242023
• Log P: 3.0686154
• Molar Refractivity: 97.1073 cm^3
• Polarizability: 36.303753 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -4.75
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2