N-[2-(1H-imidazol-4-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 661597
• Molecular Formular: C14H14N6
• Molecular Mass: 266.30116
• Monoisotopic Mass: 266.12799448
• SMILES: n1c(nccc1c1cnccc1)NCCc1nc[nH]c1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H14N6/c1-2-11(8-15-5-1)13-4-7-18-14(20-13)17-6-3-12-9-16-10-19-12/h1-2,4-5,7-10H,3,6H2,(H,16,19)(H,17,18,20)
• InChIKey: BKKHVTDOELGRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411459
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.06547176
• LogD (pH = 7.4): 0.86886144
• Log P: 0.9411906
• Molar Refractivity: 77.214 cm^3
• Polarizability: 29.750862 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.5
• LOG S: -2.23
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5