N-[(3R,4S)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-cyclopropylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 378866
• Molecular Formular: C14H19ClN4O3S
• Molecular Mass: 358.84366
• Monoisotopic Mass: 358.08663917
• SMILES: N1(C(=O)c2nc(ncc2Cl)C)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C1CC1
• Canonical SMILES: Cc1ncc(c(n1)C(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1)Cl
• InChI: InChI=1S/C14H19ClN4O3S/c1-8-16-5-11(15)13(17-8)14(20)19-6-10(9-3-4-9)12(7-19)18-23(2,21)22/h5,9-10,12,18H,3-4,6-7H2,1-2H3/t10-,12+/m1/s1
• InChIKey: GPCWGZCZUJKRIB-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-cyclopropylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-cyclopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-1-[(5-chloro-2-methyl-4-pyrimidinyl)carbonyl]-4-cyclopropyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.395094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16147311
• LogD (pH = 7.4): 0.16108042
• Log P: 0.16148165
• Molar Refractivity: 85.9763 cm^3
• Polarizability: 33.810562 Å^3
• Polar Surface Area: 92.26 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: 0.42
• LOG S: -2.17
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3