N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-amine

• ChemBase ID: 477557
• Molecular Formular: C15H24N4O2S
• Molecular Mass: 324.44166
• Monoisotopic Mass: 324.16199703
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](Nc2nc(ncc2)C)C1)C1CC1)C
• Canonical SMILES: Cc1nccc(n1)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H24N4O2S/c1-11-16-6-5-15(17-11)18-14-10-19(7-8-22(2,20)21)9-13(14)12-3-4-12/h5-6,12-14H,3-4,7-10H2,1-2H3,(H,16,17,18)/t13-,14+/m1/s1
• InChIKey: IHMIUBGHIRXRCW-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-amine
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-2-methyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.95256
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0531406
• LogD (pH = 7.4): -0.004079116
• Log P: 0.20985466
• Molar Refractivity: 88.2709 cm^3
• Polarizability: 34.120014 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -1.19
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6