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

• ChemBase ID: 747954
• Molecular Formular: C18H22FN7S
• Molecular Mass: 387.4775832
• Monoisotopic Mass: 387.16414296
• SMILES: n1c(N2CC(c3n(Cc4ncsc4)ccn3)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C18H22FN7S/c1-24(2)17-15(19)8-21-18(23-17)26-6-3-4-13(9-26)16-20-5-7-25(16)10-14-11-27-12-22-14/h5,7-8,11-13H,3-4,6,9-10H2,1-2H3
• InChIKey: JCPINCOLUWNFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N,N-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 5-fluoro-N,N-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: 5-fluoro-N,N-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7508146
• LogD (pH = 7.4): 2.6966796
• Log P: 2.800387
• Molar Refractivity: 105.2886 cm^3
• Polarizability: 38.179203 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -4.55
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5