(2S,4R)-4-amino-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 381536
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: N1(c2nc(ncc2CC)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1nc(C)ncc1CC)N
• InChI: InChI=1S/C13H21N5O/c1-4-9-6-16-8(2)17-12(9)18-7-10(14)5-11(18)13(19)15-3/h6,10-11H,4-5,7,14H2,1-3H3,(H,15,19)/t10-,11+/m1/s1
• InChIKey: YFBLFRPWPYGKLO-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.316291
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1231835
• LogD (pH = 7.4): -1.5739331
• Log P: 0.6073644
• Molar Refractivity: 74.7962 cm^3
• Polarizability: 28.111973 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.2
• LOG S: -1.41
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3