1-{1'-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase ID: 504435
• Molecular Formular: C18H24FN7O
• Molecular Mass: 373.4278632
• Monoisotopic Mass: 373.20263664
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc(c(cn1)F)NC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1ncc(c(n1)NC)F)nc[nH]2
• InChI: InChI=1S/C18H24FN7O/c1-3-14(27)26-7-4-13-15(23-11-22-13)18(26)5-8-25(9-6-18)17-21-10-12(19)16(20-2)24-17/h10-11H,3-9H2,1-2H3,(H,22,23)(H,20,21,24)
• InChIKey: MPJIVFOUYCZDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC Traditional name: 1-{1'-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• Synonyms: 5-fluoro-N-methyl-2-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.03199731
• LogD (pH = 7.4): 0.6329703
• Log P: 0.6475495
• Molar Refractivity: 102.5523 cm^3
• Polarizability: 36.97822 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -4.13
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3