N-cyclopropyl-1-{1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 708628
• Molecular Formular: C19H29FN6O
• Molecular Mass: 376.4715632
• Monoisotopic Mass: 376.2386878
• SMILES: n1c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H29FN6O/c1-21-17-16(20)11-22-19(24-17)25-9-6-15(7-10-25)26-8-2-3-13(12-26)18(27)23-14-4-5-14/h11,13-15H,2-10,12H2,1H3,(H,23,27)(H,21,22,24)
• InChIKey: XVJIFNSFPGHWOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.476018
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2795866
• LogD (pH = 7.4): -0.79247916
• Log P: 1.1846251
• Molar Refractivity: 105.4297 cm^3
• Polarizability: 38.69702 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -4.14
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5