N-[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 503679
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(nc2)C)C1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)c1cnc(nc1)C
• InChI: InChI=1S/C20H25N5O2/c1-3-21-20(27)18-9-17(13-25(18)12-15-7-5-4-6-8-15)24-19(26)16-10-22-14(2)23-11-16/h4-8,10-11,17-18H,3,9,12-13H2,1-2H3,(H,21,27)(H,24,26)/t17-,18-/m0/s1
• InChIKey: IZAALKNOJFXKGU-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• Synonyms: N-{(3S,5S)-1-benzyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-2-methylpyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.300755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4194222
• LogD (pH = 7.4): 0.6780783
• Log P: 0.74728024
• Molar Refractivity: 103.8175 cm^3
• Polarizability: 39.477016 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.19
• LOG S: -3.03
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6