N-{1-[6-amino-2-(diethylamino)pyrimidin-4-yl]pyrrolidin-3-yl}acetamide

• ChemBase ID: 650927
• Molecular Formular: C14H24N6O
• Molecular Mass: 292.37996
• Monoisotopic Mass: 292.20115942
• SMILES: n1c(nc(cc1N1CC(NC(=O)C)CC1)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(cc(n1)N)N1CCC(C1)NC(=O)C)CC
• InChI: InChI=1S/C14H24N6O/c1-4-19(5-2)14-17-12(15)8-13(18-14)20-7-6-11(9-20)16-10(3)21/h8,11H,4-7,9H2,1-3H3,(H,16,21)(H2,15,17,18)
• InChIKey: IYQDZSQZBHHFKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[6-amino-2-(diethylamino)pyrimidin-4-yl]pyrrolidin-3-yl}acetamide
• IUPAC Traditional name: N-{1-[6-amino-2-(diethylamino)pyrimidin-4-yl]pyrrolidin-3-yl}acetamide
• Synonyms: N-{1-[6-amino-2-(diethylamino)pyrimidin-4-yl]pyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.446353
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.23853613
• LogD (pH = 7.4): 0.89500755
• Log P: 0.98827887
• Molar Refractivity: 86.3103 cm^3
• Polarizability: 30.867504 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.66
• LOG S: -2.75
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5