2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase ID: 764017
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: [nH]1c(nc(cc1=O)CC(=O)NCC1CN(c2ncccn2)CCC1)N
• Canonical SMILES: O=C(Cc1cc(=O)[nH]c(n1)N)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H21N7O2/c17-15-21-12(8-14(25)22-15)7-13(24)20-9-11-3-1-6-23(10-11)16-18-4-2-5-19-16/h2,4-5,8,11H,1,3,6-7,9-10H2,(H,20,24)(H3,17,21,22,25)
• InChIKey: CZXVDESLAPHZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• Synonyms: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.141181
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.6541734
• LogD (pH = 7.4): -0.6403236
• Log P: -0.6331091
• Molar Refractivity: 94.001 cm^3
• Polarizability: 34.428318 Å^3
• Polar Surface Area: 125.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.11
• LOG S: -2.92
• Polar Surface Area: 129.89 Å^2
• Rotatable Bonds: 5