{3-[(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase ID: 462231
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H20N4O/c23-11-15-3-1-2-13(9-15)8-14-5-7-22(10-14)18-16-4-6-19-17(16)20-12-21-18/h1-4,6,9,12,14,23H,5,7-8,10-11H2,(H,19,20,21)
• InChIKey: NKDZIUSUNZDJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC Traditional name: {3-[(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]phenyl}methanol
• Synonyms: (3-{[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3000531
• LogD (pH = 7.4): 2.6055617
• Log P: 2.800254
• Molar Refractivity: 92.028 cm^3
• Polarizability: 34.67431 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.02
• LOG S: -3.17
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4