N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide

• ChemBase ID: 658058
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc(nc2)C)C1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)c1ncc(nc1)C
• InChI: InChI=1S/C19H25N5O3/c1-4-20-19(26)17-7-14(10-24(17)11-15-6-5-13(3)27-15)23-18(25)16-9-21-12(2)8-22-16/h5-6,8-9,14,17H,4,7,10-11H2,1-3H3,(H,20,26)(H,23,25)/t14-,17-/m0/s1
• InChIKey: CWXFZFNXMKGQGM-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.209663
• LogD (pH = 7.4): -0.48080802
• Log P: -0.45595372
• Molar Refractivity: 99.9751 cm^3
• Polarizability: 38.149307 Å^3
• Polar Surface Area: 100.36 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: 0.17
• LOG S: -3.36
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6