N-[(3S,4R)-4-(propan-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 571229
• Molecular Formular: C14H21N5O2S
• Molecular Mass: 323.41384
• Monoisotopic Mass: 323.14159594
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C14H21N5O2S/c1-9(2)11-6-19(7-12(11)18-22(3,20)21)14-10-4-5-15-13(10)16-8-17-14/h4-5,8-9,11-12,18H,6-7H2,1-3H3,(H,15,16,17)/t11-,12+/m0/s1
• InChIKey: CXAQJORZCJQOMB-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-4-isopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.368078
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5987417
• LogD (pH = 7.4): 0.7031135
• Log P: 0.8944757
• Molar Refractivity: 85.6307 cm^3
• Polarizability: 33.559563 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.25
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3