4-(pyridin-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidin-2-amine

• ChemBase ID: 422641
• Molecular Formular: C17H14N8
• Molecular Mass: 330.34666
• Monoisotopic Mass: 330.13414249
• SMILES: n1n[nH]c(n1)c1cc(CNc2nc(c3ncccc3)ccn2)ccc1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C17H14N8/c1-2-8-18-14(6-1)15-7-9-19-17(21-15)20-11-12-4-3-5-13(10-12)16-22-24-25-23-16/h1-10H,11H2,(H,19,20,21)(H,22,23,24,25)
• InChIKey: WDAUVKKDDVBPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidin-2-amine
• Synonyms: 4-(2-pyridinyl)-N-[3-(1H-tetrazol-5-yl)benzyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.298378
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.3173858
• LogD (pH = 7.4): 0.80912995
• Log P: 2.1865132
• Molar Refractivity: 107.0722 cm^3
• Polarizability: 36.508446 Å^3
• Polar Surface Area: 105.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.83
• LOG S: -2.12
• Polar Surface Area: 105.16 Å^2
• Rotatable Bonds: 5