N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 835945
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: N1(c2nc(ccn2)N)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1nccc(n1)N
• InChI: InChI=1S/C17H21N5O/c1-11-3-5-13(6-4-11)14-9-22(10-15(14)20-12(2)23)17-19-8-7-16(18)21-17/h3-8,14-15H,9-10H2,1-2H3,(H,20,23)(H2,18,19,21)/t14-,15+/m0/s1
• InChIKey: ZIMYKPUWUILFNC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(4-amino-2-pyrimidinyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44276604
• LogD (pH = 7.4): 1.5179169
• Log P: 1.6987104
• Molar Refractivity: 91.6236 cm^3
• Polarizability: 33.70165 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: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -3.78
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3