2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethan-1-ol

• ChemBase ID: 579537
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(CC1)CCO)CC
• Canonical SMILES: OCCN1CCN(CC1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C16H25N5O/c1-4-14-11-15(20-7-5-19(6-8-20)9-10-22)21-16(17-14)12(2)13(3)18-21/h11,22H,4-10H2,1-3H3
• InChIKey: MAHZANHLMNHBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethanol
• Synonyms: 2-[4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37450334
• LogD (pH = 7.4): 1.2015854
• Log P: 1.4840226
• Molar Refractivity: 98.649 cm^3
• Polarizability: 33.117794 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -2.15
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4