N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase ID: 695402
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nc(nc(c2)C)C)C1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccoc1)NC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C19H25N5O3/c1-4-20-19(26)17-8-15(10-24(17)9-14-5-6-27-11-14)23-18(25)16-7-12(2)21-13(3)22-16/h5-7,11,15,17H,4,8-10H2,1-3H3,(H,20,26)(H,23,25)/t15-,17-/m0/s1
• InChIKey: BCMGSIODIRDMHE-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• Synonyms: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-furylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011561
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13098514
• LogD (pH = 7.4): 0.4967375
• Log P: 0.51508975
• Molar Refractivity: 100.5504 cm^3
• Polarizability: 38.149384 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: 0.02
• LOG S: -3.23
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6