N-cyclopropyl-1-(1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase ID: 645139
• Molecular Formular: C20H32N6O2
• Molecular Mass: 388.50708
• Monoisotopic Mass: 388.25867429
• SMILES: c1(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H32N6O2/c27-11-7-21-18-12-19(23-14-22-18)25-9-5-17(6-10-25)26-8-1-2-15(13-26)20(28)24-16-3-4-16/h12,14-17,27H,1-11,13H2,(H,24,28)(H,21,22,23)
• InChIKey: LZMLIJFEGSTHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-4-yl)piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.260176
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.40901
• LogD (pH = 7.4): -1.912468
• Log P: 0.2674927
• Molar Refractivity: 111.8731 cm^3
• Polarizability: 41.464386 Å^3
• Polar Surface Area: 93.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.95
• LOG S: -2.84
• Polar Surface Area: 93.62 Å^2
• Rotatable Bonds: 7