1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase ID: 824684
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C15H19N5O/c21-13-4-2-8-20(13)11-3-1-7-19(9-11)15-12-5-6-16-14(12)17-10-18-15/h5-6,10-11H,1-4,7-9H2,(H,16,17,18)
• InChIKey: OBIUYYBDQKNIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33824384
• LogD (pH = 7.4): 0.9647976
• Log P: 1.1565672
• Molar Refractivity: 80.9003 cm^3
• Polarizability: 30.549397 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.37
• LOG S: -1.6
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2