(2S,4S)-4-amino-N-ethyl-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 745707
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: n1c(N2[C@H](C(=O)NCC)C[C@@H](C2)N)cc(nc1N1CCOCC1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1c1cc(CC)nc(n1)N1CCOCC1)N
• InChI: InChI=1S/C17H28N6O2/c1-3-13-10-15(21-17(20-13)22-5-7-25-8-6-22)23-11-12(18)9-14(23)16(24)19-4-2/h10,12,14H,3-9,11,18H2,1-2H3,(H,19,24)/t12-,14-/m0/s1
• InChIKey: HDUUHDDZFZVSLA-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-ethyl-1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.23663
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.8052938
• LogD (pH = 7.4): -1.6335015
• Log P: 0.7671713
• Molar Refractivity: 97.9457 cm^3
• Polarizability: 36.674877 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.09
• LOG S: -2.97
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 5