(2S,4S)-4-amino-N,N-diethyl-1-(5-propylpyrimidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 378741
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)c1ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1C[C@H](C[C@H]1C(=O)N(CC)CC)N
• InChI: InChI=1S/C16H27N5O/c1-4-7-12-9-18-11-19-15(12)21-10-13(17)8-14(21)16(22)20(5-2)6-3/h9,11,13-14H,4-8,10,17H2,1-3H3/t13-,14-/m0/s1
• InChIKey: MFMYSXHPYQJJDJ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-(5-propylpyrimidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-(5-propylpyrimidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N,N-diethyl-1-(5-propylpyrimidin-4-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.455843
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7573363
• LogD (pH = 7.4): -0.79820615
• Log P: 1.3499787
• Molar Refractivity: 89.1667 cm^3
• Polarizability: 33.70329 Å^3
• Polar Surface Area: 75.35 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: 0.41
• LOG S: -1.78
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 6