N-[(3R,4S)-4-cyclopropyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 712922
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: N1(C(=O)c2c(ncnc2)CCC)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C1CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C16H24N4O3S/c1-3-4-14-12(7-17-10-18-14)16(21)20-8-13(11-5-6-11)15(9-20)19-24(2,22)23/h7,10-11,13,15,19H,3-6,8-9H2,1-2H3/t13-,15+/m1/s1
• InChIKey: WCHKDMDFUMAYBY-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(4-propyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.395528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16352947
• LogD (pH = 7.4): -0.16389728
• Log P: -0.16350855
• Molar Refractivity: 90.7385 cm^3
• Polarizability: 35.48105 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.26
• LOG S: -2.86
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5