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

• ChemBase ID: 758440
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: N1(c2nc(ncc2CC)C)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1c1nc(C)ncc1CC)N
• InChI: InChI=1S/C14H23N5O/c1-4-10-7-17-9(3)18-13(10)19-8-11(15)6-12(19)14(20)16-5-2/h7,11-12H,4-6,8,15H2,1-3H3,(H,16,20)/t11-,12-/m0/s1
• InChIKey: PUFYHDKGFAOURV-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.271798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7731104
• LogD (pH = 7.4): -1.2241461
• Log P: 0.9571485
• Molar Refractivity: 79.5448 cm^3
• Polarizability: 29.949438 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.67
• LOG S: -1.96
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4