N-{1-[4-(pyridin-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide

• ChemBase ID: 557008
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(N2CC(NC(=O)C)CC2)nc(c2ccncc2)ccn1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1nccc(n1)c1ccncc1
• InChI: InChI=1S/C15H17N5O/c1-11(21)18-13-5-9-20(10-13)15-17-8-4-14(19-15)12-2-6-16-7-3-12/h2-4,6-8,13H,5,9-10H2,1H3,(H,18,21)
• InChIKey: AGSXENNSRFSJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(pyridin-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide
• IUPAC Traditional name: N-{1-[4-(pyridin-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide
• Synonyms: N-{1-[4-(4-pyridinyl)-2-pyrimidinyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.172109
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6021387
• LogD (pH = 7.4): 0.6217775
• Log P: 0.62203324
• Molar Refractivity: 79.6644 cm^3
• Polarizability: 31.257248 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -1.97
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3