N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-methylpyrazin-2-amine

• ChemBase ID: 593144
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: n1nc2c(n1CCCNc1nccnc1C)cccc2
• Canonical SMILES: Cc1nccnc1NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C14H16N6/c1-11-14(17-9-8-15-11)16-7-4-10-20-13-6-3-2-5-12(13)18-19-20/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,16,17)
• InChIKey: CXMZIMLSNFLZLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-methylpyrazin-2-amine
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-3-methylpyrazin-2-amine
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-methyl-2-pyrazinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.53486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0497167
• LogD (pH = 7.4): 1.0498976
• Log P: 1.0498998
• Molar Refractivity: 89.0135 cm^3
• Polarizability: 29.921164 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.18
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5