(1S,2S)-2-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperazin-1-yl)cyclohexan-1-ol

• ChemBase ID: 406558
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C18H26N6O2/c1-12-11-13(2)24-16(20-21-18(24)19-12)17(26)23-9-7-22(8-10-23)14-5-3-4-6-15(14)25/h11,14-15,25H,3-10H2,1-2H3/t14-,15-/m0/s1
• InChIKey: DPBIKFOKAJQZAL-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperazin-1-yl)cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperazin-1-yl)cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-{4-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-1-piperazinyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596527
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5459611
• LogD (pH = 7.4): -0.9174047
• Log P: -0.57520145
• Molar Refractivity: 101.5218 cm^3
• Polarizability: 37.051933 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.32
• LOG S: -2.64
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 2