N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 326081
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c12c(ncnc1NCCN1CC(CC1)c1ccccc1)[nH]cc2
• Canonical SMILES: c1ccc(cc1)C1CCN(C1)CCNc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H21N5/c1-2-4-14(5-3-1)15-7-10-23(12-15)11-9-20-18-16-6-8-19-17(16)21-13-22-18/h1-6,8,13,15H,7,9-12H2,(H2,19,20,21,22)
• InChIKey: PILHEGIGZARFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.598125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4998697
• LogD (pH = 7.4): 0.6915351
• Log P: 2.506414
• Molar Refractivity: 94.3954 cm^3
• Polarizability: 35.603497 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.65
• LOG S: -3.55
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5