5-fluoro-N-methyl-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 674150
• Molecular Formular: C19H22FN7
• Molecular Mass: 367.4232832
• Monoisotopic Mass: 367.19207196
• SMILES: n1c(N2CC(c3n(ccn3)Cc3ncccc3)CCC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H22FN7/c1-21-17-16(20)11-24-19(25-17)27-9-4-5-14(12-27)18-23-8-10-26(18)13-15-6-2-3-7-22-15/h2-3,6-8,10-11,14H,4-5,9,12-13H2,1H3,(H,21,24,25)
• InChIKey: KYJHKNXKTIMUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-methyl-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 5-fluoro-N-methyl-2-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: 5-fluoro-N-methyl-2-{3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.694672
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1156983
• LogD (pH = 7.4): 2.1829813
• Log P: 2.288656
• Molar Refractivity: 103.6885 cm^3
• Polarizability: 37.61363 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -2.98
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5