(2S,4R)-4-amino-N-ethyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxamide

• ChemBase ID: 523330
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: N1(c2c3c(ncn2)[nH]cc3)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1c1ncnc2c1cc[nH]2)N
• InChI: InChI=1S/C13H18N6O/c1-2-15-13(20)10-5-8(14)6-19(10)12-9-3-4-16-11(9)17-7-18-12/h3-4,7-8,10H,2,5-6,14H2,1H3,(H,15,20)(H,16,17,18)/t8-,10+/m1/s1
• InChIKey: FSQXHNUMLDUGBE-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560461
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4694304
• LogD (pH = 7.4): -2.319125
• Log P: -0.16684005
• Molar Refractivity: 76.3173 cm^3
• Polarizability: 29.124882 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.39
• LOG S: -1.32
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 3