6-{[(3S,4R)-3-cyclopropyl-4-[(dimethylsulfamoyl)amino]pyrrolidin-1-yl]methyl}-2-methylpyrimidin-4-ol

• ChemBase ID: 580105
• Molecular Formular: C15H25N5O3S
• Molecular Mass: 355.4557
• Monoisotopic Mass: 355.16781069
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1nc(nc(c1)O)C)N(C)C
• Canonical SMILES: Oc1cc(CN2C[C@@H]([C@H](C2)NS(=O)(=O)N(C)C)C2CC2)nc(n1)C
• InChI: InChI=1S/C15H25N5O3S/c1-10-16-12(6-15(21)17-10)7-20-8-13(11-4-5-11)14(9-20)18-24(22,23)19(2)3/h6,11,13-14,18H,4-5,7-9H2,1-3H3,(H,16,17,21)/t13-,14+/m1/s1
• InChIKey: AZXSAFZYHFUJBO-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(3S,4R)-3-cyclopropyl-4-[(dimethylsulfamoyl)amino]pyrrolidin-1-yl]methyl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{[(3S,4R)-3-cyclopropyl-4-[(dimethylsulfamoyl)amino]pyrrolidin-1-yl]methyl}-2-methylpyrimidin-4-ol
• Synonyms: N'-{(3R*,4S*)-4-cyclopropyl-1-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.674795
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.33588493
• LogD (pH = 7.4): 0.3359917
• Log P: 0.35728955
• Molar Refractivity: 91.5547 cm^3
• Polarizability: 36.28556 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.68
• LOG S: -0.66
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 4