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

• ChemBase ID: 514518
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(nc(cc(n1)c1cc(NC(=O)C)ccc1)N)N1CCCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1cc(N)nc(n1)N1CCCC1
• InChI: InChI=1S/C16H19N5O/c1-11(22)18-13-6-4-5-12(9-13)14-10-15(17)20-16(19-14)21-7-2-3-8-21/h4-6,9-10H,2-3,7-8H2,1H3,(H,18,22)(H2,17,19,20)
• InChIKey: IUCYSDQZPFFXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.122077
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1602294
• LogD (pH = 7.4): 2.2077494
• Log P: 2.2786803
• Molar Refractivity: 89.279 cm^3
• Polarizability: 33.278076 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: 2.56
• LOG S: -3.55
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3