4-(3-tert-butyl-1H-pyrazol-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase ID: 544771
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2c3c(ncn2)[nH]cc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1cc[nH]2)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C19H24N6O2/c1-18(2,3)14-5-9-25(23-14)19(17(26)27)6-10-24(11-7-19)16-13-4-8-20-15(13)21-12-22-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,26,27)(H,20,21,22)
• InChIKey: XCHRPEXAOBWCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.873404
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9097247
• LogD (pH = 7.4): 0.5094135
• Log P: 0.88779974
• Molar Refractivity: 113.3462 cm^3
• Polarizability: 38.755775 Å^3
• Polar Surface Area: 99.93 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: 2.2
• LOG S: -3.37
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 4