1-[4-(ethylamino)pyrimidin-2-yl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 499626
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(c2nc(ccn2)NCC)CC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-4-19-15-5-9-20-17(21-15)23-11-7-18(8-12-23,16(25)26)24-10-6-14(22-24)13(2)3/h5-6,9-10,13H,4,7-8,11-12H2,1-3H3,(H,25,26)(H,19,20,21)
• InChIKey: RBYSTVJQVGGFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethylamino)pyrimidin-2-yl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(ethylamino)pyrimidin-2-yl]-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[4-(ethylamino)pyrimidin-2-yl]-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5656278
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.87264985
• LogD (pH = 7.4): 0.38232687
• Log P: 0.88501036
• Molar Refractivity: 112.6945 cm^3
• Polarizability: 37.21145 Å^3
• Polar Surface Area: 96.17 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: 3.97
• LOG S: -4.81
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6