(2S,4R)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 687832
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: c1(N2[C@H](C(=O)NC)C[C@H](C2)N)nc(cc(n1)C)C1CCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1nc(C)cc(n1)C1CCC1)N
• InChI: InChI=1S/C15H23N5O/c1-9-6-12(10-4-3-5-10)19-15(18-9)20-8-11(16)7-13(20)14(21)17-2/h6,10-11,13H,3-5,7-8,16H2,1-2H3,(H,17,21)/t11-,13+/m1/s1
• InChIKey: LRMIXXPEWGZADW-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.339601
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.417294
• LogD (pH = 7.4): -1.5635941
• Log P: 0.5815617
• Molar Refractivity: 81.3453 cm^3
• Polarizability: 31.065172 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: 0.74
• LOG S: -1.94
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3