2-(5-{1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 818913
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(nc(nc(c1)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1)C)n1nccc1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C18H21N7O2/c1-12-20-16(11-17(21-12)25-6-2-5-19-25)24-7-3-13(4-8-24)15-9-14(22-23-15)10-18(26)27/h2,5-6,9,11,13H,3-4,7-8,10H2,1H3,(H,22,23)(H,26,27)
• InChIKey: LFWGEIXKPPCCME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: (5-{1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• Synonyms: (5-{1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9362495
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.005339205
• LogD (pH = 7.4): -0.64526606
• Log P: 0.010770178
• Molar Refractivity: 102.1271 cm^3
• Polarizability: 36.90404 Å^3
• Polar Surface Area: 112.82 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: 1.36
• LOG S: -2.65
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 5