4-(4-methyl-1H-pyrazol-1-yl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid

• ChemBase ID: 724291
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2nc(nc(n3nccc3)c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1nc(C)nc(c1)n1cccn1)C(=O)O
• InChI: InChI=1S/C18H21N7O2/c1-13-11-20-25(12-13)18(17(26)27)4-8-23(9-5-18)15-10-16(22-14(2)21-15)24-7-3-6-19-24/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,26,27)
• InChIKey: SPZMBGKZFMRSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1H-pyrazol-1-yl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(4-methyl-1H-pyrazol-1-yl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.479229
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.15854456
• LogD (pH = 7.4): -0.8058165
• Log P: -0.13783604
• Molar Refractivity: 112.354 cm^3
• Polarizability: 36.90741 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -2.92
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4