(2S,4S)-4-amino-N-ethyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 523224
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Oc1ncccn1)N
• InChI: InChI=1S/C18H23N5O2/c1-2-20-17(24)16-10-14(19)12-23(16)11-13-4-6-15(7-5-13)25-18-21-8-3-9-22-18/h3-9,14,16H,2,10-12,19H2,1H3,(H,20,24)/t14-,16-/m0/s1
• InChIKey: CEMHJSZHZXBYIY-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-[4-(pyrimidin-2-yloxy)benzyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.123866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3065462
• LogD (pH = 7.4): -1.1559572
• Log P: 0.7849045
• Molar Refractivity: 95.2656 cm^3
• Polarizability: 37.135773 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.7
• LOG S: -2.29
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6