(2S,4R)-4-amino-N-ethyl-1-[3-(pyrimidin-2-yloxy)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 707447
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1(C(=O)c2cc(Oc3ncccn3)ccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)Oc1ncccn1)N
• InChI: InChI=1S/C18H21N5O3/c1-2-20-16(24)15-10-13(19)11-23(15)17(25)12-5-3-6-14(9-12)26-18-21-7-4-8-22-18/h3-9,13,15H,2,10-11,19H2,1H3,(H,20,24)/t13-,15+/m1/s1
• InChIKey: SIWBITFPAAFPBE-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[3-(pyrimidin-2-yloxy)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[3-(pyrimidin-2-yloxy)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-[3-(pyrimidin-2-yloxy)benzoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.655015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.798142
• LogD (pH = 7.4): -1.5960777
• Log P: 0.14150015
• Molar Refractivity: 95.5947 cm^3
• Polarizability: 36.633427 Å^3
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.25
• LOG S: -2.03
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 5