6-methyl-2-({2-[(3-methylpyrazin-2-yl)amino]ethyl}amino)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 742576
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: [nH]1c(nc(cc1=O)C)NCCNc1nccnc1C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1nccnc1C
• InChI: InChI=1S/C12H16N6O/c1-8-7-10(19)18-12(17-8)16-6-5-15-11-9(2)13-3-4-14-11/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H2,16,17,18,19)
• InChIKey: ZAXKIQOIEYXEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({2-[(3-methylpyrazin-2-yl)amino]ethyl}amino)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-({2-[(3-methylpyrazin-2-yl)amino]ethyl}amino)-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-({2-[(3-methyl-2-pyrazinyl)amino]ethyl}amino)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.102042
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.78007704
• LogD (pH = 7.4): -0.7489475
• Log P: -0.7407989
• Molar Refractivity: 73.6162 cm^3
• Polarizability: 26.47007 Å^3
• Polar Surface Area: 91.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.71
• LOG S: -1.71
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5