N-[(3R,4S)-4-(propan-2-yl)-1-(propane-1-sulfonyl)pyrrolidin-3-yl]pyrimidin-2-amine

• ChemBase ID: 491769
• Molecular Formular: C14H24N4O2S
• Molecular Mass: 312.43096
• Monoisotopic Mass: 312.16199703
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)Nc1ncccn1)C(C)C)CCC
• Canonical SMILES: CCCS(=O)(=O)N1C[C@@H]([C@H](C1)C(C)C)Nc1ncccn1
• InChI: InChI=1S/C14H24N4O2S/c1-4-8-21(19,20)18-9-12(11(2)3)13(10-18)17-14-15-6-5-7-16-14/h5-7,11-13H,4,8-10H2,1-3H3,(H,15,16,17)/t12-,13+/m1/s1
• InChIKey: MZSVFWGYQUOXPS-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-(propan-2-yl)-1-(propane-1-sulfonyl)pyrrolidin-3-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-(propane-1-sulfonyl)pyrrolidin-3-yl]pyrimidin-2-amine
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(propylsulfonyl)-3-pyrrolidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476482
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1293839
• LogD (pH = 7.4): 1.1324705
• Log P: 1.1325101
• Molar Refractivity: 84.2824 cm^3
• Polarizability: 32.702934 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.49
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5