2-(3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol

• ChemBase ID: 557196
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H26N6O2/c28-9-5-16-10-23-20-18(11-24-27(20)13-16)21(29)26-7-1-2-17(14-26)19-22-6-8-25(19)12-15-3-4-15/h6,8,10-11,13,15,17,28H,1-5,7,9,12,14H2
• InChIKey: IOTZIBDKMTVQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol
• Synonyms: 2-[3-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.726029
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24009374
• LogD (pH = 7.4): 0.8779508
• Log P: 0.90673417
• Molar Refractivity: 120.0927 cm^3
• Polarizability: 40.930473 Å^3
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.0
• LOG S: -1.68
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 6