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

• ChemBase ID: 670794
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(c2nc(ccn2)N)CC1
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C16H22N6O2/c1-11(2)12-4-8-22(20-12)16(14(23)24)5-9-21(10-6-16)15-18-7-3-13(17)19-15/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,23,24)(H2,17,18,19)
• InChIKey: UIRFGUQSEFGVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6314049
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.21672395
• LogD (pH = 7.4): -0.204387
• Log P: 0.2282552
• Molar Refractivity: 102.4525 cm^3
• Polarizability: 33.546158 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: 2.64
• LOG S: -3.47
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 4