N-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]propane-1-sulfonamide

• ChemBase ID: 764778
• Molecular Formular: C14H23N5O2S
• Molecular Mass: 325.42972
• Monoisotopic Mass: 325.157246
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(c2cc(ncn2)N)C1)C1CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ncnc(c1)N
• InChI: InChI=1S/C14H23N5O2S/c1-2-5-22(20,21)18-12-8-19(7-11(12)10-3-4-10)14-6-13(15)16-9-17-14/h6,9-12,18H,2-5,7-8H2,1H3,(H2,15,16,17)/t11-,12+/m1/s1
• InChIKey: OBTZFWJLPVBSBW-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]propane-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]propane-1-sulfonamide
• Synonyms: N-[(3R*,4S*)-1-(6-amino-4-pyrimidinyl)-4-cyclopropyl-3-pyrrolidinyl]-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.310443
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.766686
• LogD (pH = 7.4): 0.5503686
• Log P: 0.7615769
• Molar Refractivity: 87.1997 cm^3
• Polarizability: 33.133137 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.33
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5