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

• ChemBase ID: 472030
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(CC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-17-20-9-5-15(21-17)13-23-11-7-19(8-12-23,18(25)26)24-10-6-16(22-24)14(2)3/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,25,26)
• InChIKey: ZIURRIHBHKVXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1432788
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.50153935
• LogD (pH = 7.4): -0.72792983
• Log P: -0.5018554
• Molar Refractivity: 110.3358 cm^3
• Polarizability: 38.199635 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -5.17
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6