(2S)-N-ethyl-1-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 700077
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: C(=O)(N1[C@H](C(=O)NCC)CCC1)c1c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C17H19N5O3/c1-2-19-16(24)13-6-4-8-22(13)17(25)12-10-20-14(21-15(12)23)11-5-3-7-18-9-11/h3,5,7,9-10,13H,2,4,6,8H2,1H3,(H,19,24)(H,20,21,23)/t13-/m0/s1
• InChIKey: WCRKNUZSWVQPRK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-ethyl-1-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-ethyl-1-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: N-ethyl-1-[(4-hydroxy-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.732029
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2695144
• LogD (pH = 7.4): 1.2771897
• Log P: 1.277489
• Molar Refractivity: 101.9811 cm^3
• Polarizability: 34.77665 Å^3
• Polar Surface Area: 108.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.27
• LOG S: -1.92
• Polar Surface Area: 108.31 Å^2
• Rotatable Bonds: 4