4-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino}pyrimidine-5-carboxylic acid

• ChemBase ID: 760862
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: n1c(cc([nH]1)CNc1c(C(=O)O)cncn1)C(C)(C)C
• Canonical SMILES: OC(=O)c1cncnc1NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C13H17N5O2/c1-13(2,3)10-4-8(17-18-10)5-15-11-9(12(19)20)6-14-7-16-11/h4,6-7H,5H2,1-3H3,(H,17,18)(H,19,20)(H,14,15,16)
• InChIKey: JYTHKUZGKMSMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{[(5-tert-butyl-2H-pyrazol-3-yl)methyl]amino}pyrimidine-5-carboxylic acid
• Synonyms: 4-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2549162
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9097339
• LogD (pH = 7.4): -0.58666176
• Log P: 1.1739612
• Molar Refractivity: 76.9572 cm^3
• Polarizability: 27.586676 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.28
• LOG S: -2.79
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5