(2S)-N,N-dimethyl-1-{[4-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 540060
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN2[C@H](C(=O)N(C)C)CCC2)cc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC[C@H]1C(=O)N(C)C
• InChI: InChI=1S/C21H28N4O2/c1-4-6-17-13-19(26)23-20(22-17)16-10-8-15(9-11-16)14-25-12-5-7-18(25)21(27)24(2)3/h8-11,13,18H,4-7,12,14H2,1-3H3,(H,22,23,26)/t18-/m0/s1
• InChIKey: XJCNHJKZPFVERH-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N,N-dimethyl-1-{[4-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N,N-dimethyl-1-{[4-(4-oxo-6-propyl-3H-pyrimidin-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S)-N,N-dimethyl-1-[4-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)benzyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.105328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24427839
• LogD (pH = 7.4): 1.5083203
• Log P: 1.9275523
• Molar Refractivity: 108.4935 cm^3
• Polarizability: 40.904324 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.9
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6