4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 748793
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2nc(ccn2)NC)CC1
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H26N6O2/c1-17(2,3)13-6-10-24(22-13)18(15(25)26)7-11-23(12-8-18)16-20-9-5-14(19-4)21-16/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,25,26)(H,19,20,21)
• InChIKey: IGYCOCTZYPRPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6040206
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.073636
• LogD (pH = 7.4): 0.5981793
• Log P: 1.0867667
• Molar Refractivity: 112.4469 cm^3
• Polarizability: 37.211185 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.79
• LOG S: -4.66
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5