N-[(3R,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 779142
• Molecular Formular: C18H28N6O3
• Molecular Mass: 376.45332
• Monoisotopic Mass: 376.22228879
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cnc(nc2)NC)C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C18H28N6O3/c1-5-15(25)24-11-13(8-14(24)17(27)23(6-2)7-3)22-16(26)12-9-20-18(19-4)21-10-12/h9-10,13-14H,5-8,11H2,1-4H3,(H,22,26)(H,19,20,21)/t13-,14+/m1/s1
• InChIKey: NDVDHTPWFJUXFE-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-propionylpyrrolidin-3-yl}-2-(methylamino)pyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.817328
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.78623885
• LogD (pH = 7.4): -0.7861438
• Log P: -0.78614247
• Molar Refractivity: 103.2637 cm^3
• Polarizability: 38.220093 Å^3
• Polar Surface Area: 107.53 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: -1.03
• LOG S: -2.38
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 7