N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase ID: 529477
• Molecular Formular: C15H25N5O3S
• Molecular Mass: 355.4557
• Monoisotopic Mass: 355.16781069
• SMILES: N1(c2nc(ncc2)N)C[C@@H]([C@H](C1)NC(=O)CCS(=O)(=O)C)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCS(=O)(=O)C)c1ccnc(n1)N)C
• InChI: InChI=1S/C15H25N5O3S/c1-10(2)11-8-20(13-4-6-17-15(16)19-13)9-12(11)18-14(21)5-7-24(3,22)23/h4,6,10-12H,5,7-9H2,1-3H3,(H,18,21)(H2,16,17,19)/t11-,12+/m1/s1
• InChIKey: UFPKIVNZMRRIIJ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-isopropylpyrrolidin-3-yl]-3-methanesulfonylpropanamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-4-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.966482
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.739169
• LogD (pH = 7.4): -0.6690915
• Log P: -0.42736787
• Molar Refractivity: 94.2273 cm^3
• Polarizability: 35.80256 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.29
• LOG S: -3.35
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 6