(1S,2S)-2-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}cyclohexan-1-ol

• ChemBase ID: 512117
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C17H27N5O2/c1-2-18-17-19-11-13(12-20-17)16(24)22-9-7-21(8-10-22)14-5-3-4-6-15(14)23/h11-12,14-15,23H,2-10H2,1H3,(H,18,19,20)/t14-,15-/m0/s1
• InChIKey: TWBRGRBTZHHXLO-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-(4-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-1-piperazinyl)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.521364
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5439867
• LogD (pH = 7.4): 0.084949195
• Log P: 0.4275865
• Molar Refractivity: 94.9083 cm^3
• Polarizability: 35.324707 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.51
• LOG S: -2.51
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4