N-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}pyrazin-2-amine

• ChemBase ID: 615617
• Molecular Formular: C12H17N5
• Molecular Mass: 231.29688
• Monoisotopic Mass: 231.14839557
• SMILES: n1[nH]c(cc1CNc1nccnc1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CNc1cnccn1)C
• InChI: InChI=1S/C12H17N5/c1-9(2)5-10-6-11(17-16-10)7-15-12-8-13-3-4-14-12/h3-4,6,8-9H,5,7H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: NGMHRKWDUCDEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}pyrazin-2-amine
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}pyrazin-2-amine
• Synonyms: N-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2-pyrazinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1686665
• LogD (pH = 7.4): 1.1689336
• Log P: 1.1689371
• Molar Refractivity: 68.8526 cm^3
• Polarizability: 25.203123 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.77
• LOG S: -2.4
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5