2-(5-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 516649
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C19H25N5O3/c1-11(2)18-20-10-15(12(3)21-18)19(27)24-6-4-13(5-7-24)16-8-14(22-23-16)9-17(25)26/h8,10-11,13H,4-7,9H2,1-3H3,(H,22,23)(H,25,26)
• InChIKey: ADOKDEKPUZKDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: {5-[1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• Synonyms: (5-{1-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0627813
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.13910544
• LogD (pH = 7.4): -1.5536407
• Log P: 1.5958208
• Molar Refractivity: 101.3745 cm^3
• Polarizability: 37.72148 Å^3
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.02
• LOG S: -3.2
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 5