N-[(3S,4R)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 543625
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C[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)C(=O)c1nc2n(c1)cccn2)C
• InChI: InChI=1S/C15H21N5O3S/c1-10(2)11-7-20(8-12(11)18-24(3,22)23)14(21)13-9-19-6-4-5-16-15(19)17-13/h4-6,9-12,18H,7-8H2,1-3H3/t11-,12+/m0/s1
• InChIKey: LTUDRUNIXQWHDM-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.399278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8328643
• LogD (pH = 7.4): -0.8332329
• Log P: -0.83284754
• Molar Refractivity: 90.4166 cm^3
• Polarizability: 34.65778 Å^3
• Polar Surface Area: 96.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.66
• LOG S: -2.51
• Polar Surface Area: 96.67 Å^2
• Rotatable Bonds: 3