1-(4-aminopyrimidin-2-yl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 718390
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2nc(ccn2)N)CC1
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C17H24N6O2/c1-16(2,3)12-5-9-23(21-12)17(14(24)25)6-10-22(11-7-17)15-19-8-4-13(18)20-15/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,24,25)(H2,18,19,20)
• InChIKey: RSSUDMYBLHVUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-4-(3-tert-butylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-aminopyrimidin-2-yl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.671758
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7742384
• LogD (pH = 7.4): 0.35244933
• Log P: 0.7871009
• Molar Refractivity: 106.9535 cm^3
• Polarizability: 35.3781 Å^3
• Polar Surface Area: 110.16 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: 2.99
• LOG S: -3.87
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 4