N-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase ID: 537168
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: N1(c2cc(ncn2)N)C[C@H](NC(=O)CN2C(=O)CCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CCCC1=O)c1ncnc(c1)N
• InChI: InChI=1S/C17H26N6O2/c1-2-4-12-8-23(15-7-14(18)19-11-20-15)9-13(12)21-16(24)10-22-6-3-5-17(22)25/h7,11-13H,2-6,8-10H2,1H3,(H,21,24)(H2,18,19,20)/t12-,13-/m0/s1
• InChIKey: FCLINXGFGHYCPW-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• Synonyms: N-[(3R*,4S*)-1-(6-amino-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.990006
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3268329
• LogD (pH = 7.4): -0.00918519
• Log P: 0.20168976
• Molar Refractivity: 96.6524 cm^3
• Polarizability: 35.75721 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.44
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6