2-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]ethan-1-ol

• ChemBase ID: 818054
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: [C@H]1([C@@H](Nc2ncccn2)CN(C1)CCO)C1CC1
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)Nc1ncccn1
• InChI: InChI=1S/C13H20N4O/c18-7-6-17-8-11(10-2-3-10)12(9-17)16-13-14-4-1-5-15-13/h1,4-5,10-12,18H,2-3,6-9H2,(H,14,15,16)/t11-,12+/m1/s1
• InChIKey: LBLWCOUBYVJTAI-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(3S,4R)-3-cyclopropyl-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanol
• Synonyms: 2-[(3S*,4R*)-3-cyclopropyl-4-(2-pyrimidinylamino)-1-pyrrolidinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.494516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7869818
• LogD (pH = 7.4): -1.0759528
• Log P: 0.2252294
• Molar Refractivity: 71.5039 cm^3
• Polarizability: 26.944672 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -0.88
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5