(2S,4S)-N-ethyl-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 857125
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)Nc1nc(nc(c1)CC)C)Cc1ncccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccn1)Nc1cc(CC)nc(n1)C
• InChI: InChI=1S/C20H28N6O/c1-4-15-11-19(24-14(3)23-15)25-17-10-18(20(27)21-5-2)26(13-17)12-16-8-6-7-9-22-16/h6-9,11,17-18H,4-5,10,12-13H2,1-3H3,(H,21,27)(H,23,24,25)/t17-,18-/m0/s1
• InChIKey: MPZPOGWIBPOJLN-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-(pyridin-2-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991157
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.30500373
• LogD (pH = 7.4): 1.5510994
• Log P: 1.6920497
• Molar Refractivity: 106.889 cm^3
• Polarizability: 40.476574 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -1.29
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7