1-(4-amino-5-methylpyrimidin-2-yl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 624050
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(c2nc(c(cn2)C)N)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncc(c(n1)N)C)n1ccc(n1)C(C)C
• InChI: InChI=1S/C17H24N6O2/c1-11(2)13-4-7-23(21-13)17(15(24)25)5-8-22(9-6-17)16-19-10-12(3)14(18)20-16/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,24,25)(H2,18,19,20)
• InChIKey: IFLFJBCHDXWMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-5-methylpyrimidin-2-yl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-amino-5-methylpyrimidin-2-yl)-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-amino-5-methylpyrimidin-2-yl)-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.587215
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.72634155
• LogD (pH = 7.4): 0.16722772
• Log P: 0.74115825
• Molar Refractivity: 107.4937 cm^3
• Polarizability: 35.304234 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -3.96
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 4