2-[1-(1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase ID: 382842
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: n1n(cc(n1)CCO)C1CCN(c2cc(ncn2)NC(C)C)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C16H25N7O/c1-12(2)19-15-9-16(18-11-17-15)22-6-3-14(4-7-22)23-10-13(5-8-24)20-21-23/h9-12,14,24H,3-8H2,1-2H3,(H,17,18,19)
• InChIKey: MTIFGWNQGNBNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-(1-{1-[6-(isopropylamino)pyrimidin-4-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 2-(1-{1-[6-(isopropylamino)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52424
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.41667402
• LogD (pH = 7.4): 0.8459776
• Log P: 1.000857
• Molar Refractivity: 106.9136 cm^3
• Polarizability: 34.517746 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -2.08
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 9