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

• ChemBase ID: 637375
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)O)(CCCc2ccccc2)CCC1
• Canonical SMILES: OC(=O)C1(CCCc2ccccc2)CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H24N4O2/c26-20(27)21(10-4-8-16-6-2-1-3-7-16)11-5-13-25(14-21)19-17-9-12-22-18(17)23-15-24-19/h1-3,6-7,9,12,15H,4-5,8,10-11,13-14H2,(H,26,27)(H,22,23,24)
• InChIKey: CJUYAPYVARTYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4193482
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3737066
• LogD (pH = 7.4): 1.9625919
• Log P: 2.3481567
• Molar Refractivity: 105.1304 cm^3
• Polarizability: 40.09282 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.64
• LOG S: -4.57
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6