3-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]pyrazine-2-carbonitrile

• ChemBase ID: 819062
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: c1(N2CCN(c3cc(ncn3)OC)CC2)c(C#N)nccn1
• Canonical SMILES: COc1ncnc(c1)N1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C14H15N7O/c1-22-13-8-12(18-10-19-13)20-4-6-21(7-5-20)14-11(9-15)16-2-3-17-14/h2-3,8,10H,4-7H2,1H3
• InChIKey: VXXVDWYHPSLKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]pyrazine-2-carbonitrile
• Synonyms: 3-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.2613626
• LogD (pH = 7.4): 1.32741
• Log P: 1.328322
• Molar Refractivity: 82.139 cm^3
• Polarizability: 29.665886 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.88
• LOG S: -2.38
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 3