N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 551964
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cc(ncc1)NC)C1CC1)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H22N4O3S/c1-16-14-7-11(5-6-17-14)15(20)18-13-9-19(23(2,21)22)8-12(13)10-3-4-10/h5-7,10,12-13H,3-4,8-9H2,1-2H3,(H,16,17)(H,18,20)/t12-,13+/m1/s1
• InChIKey: IMLZEDGUSPXGIN-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.414235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.76247317
• LogD (pH = 7.4): -0.66826427
• Log P: -0.66690964
• Molar Refractivity: 88.6052 cm^3
• Polarizability: 33.903328 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -2.4
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4