[(2S,4R)-1-methyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}pyrrolidin-2-yl]methanol

• ChemBase ID: 590614
• Molecular Formular: C13H19F3N4O
• Molecular Mass: 304.3113696
• Monoisotopic Mass: 304.15109591
• SMILES: N1([C@@H](C[C@@H](Nc2nc(ccn2)CCC(F)(F)F)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H19F3N4O/c1-20-7-10(6-11(20)8-21)19-12-17-5-3-9(18-12)2-4-13(14,15)16/h3,5,10-11,21H,2,4,6-8H2,1H3,(H,17,18,19)/t10-,11+/m1/s1
• InChIKey: JMUFFERMWORKLR-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-1-methyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-1-methyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}pyrrolidin-2-yl]methanol
• Synonyms: ((2S,4R)-1-methyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}pyrrolidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.589168
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.543254
• LogD (pH = 7.4): 0.22891077
• Log P: 1.0044472
• Molar Refractivity: 74.013 cm^3
• Polarizability: 26.957994 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -1.53
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5