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

• ChemBase ID: 392980
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: C1(n2nc(cc2)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
• InChI: InChI=1S/C18H22N6O2/c1-12(2)14-4-8-24(22-14)18(17(25)26)5-9-23(10-6-18)16-13-3-7-19-15(13)20-11-21-16/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,25,26)(H,19,20,21)
• InChIKey: DHACMZKXJCGLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8365803
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.34970284
• LogD (pH = 7.4): -0.049743768
• Log P: 0.3639534
• Molar Refractivity: 108.8452 cm^3
• Polarizability: 36.91978 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: 1.85
• LOG S: -2.97
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 4