3-{4-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase ID: 421675
• Molecular Formular: C15H18N8
• Molecular Mass: 310.35702
• Monoisotopic Mass: 310.16544262
• SMILES: c1(nc(nc(c1)CN)C)N1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: NCc1cc(nc(n1)C)N1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C15H18N8/c1-11-20-12(9-16)8-14(21-11)22-4-6-23(7-5-22)15-13(10-17)18-2-3-19-15/h2-3,8H,4-7,9,16H2,1H3
• InChIKey: ZMRCNVWFIZDHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.8798507
• LogD (pH = 7.4): -0.19670475
• Log P: 0.89790994
• Molar Refractivity: 87.9379 cm^3
• Polarizability: 32.24287 Å^3
• Polar Surface Area: 107.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.42
• LOG S: -1.67
• Polar Surface Area: 107.85 Å^2
• Rotatable Bonds: 3