N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 488420
• Molecular Formular: C12H12N8
• Molecular Mass: 268.27728
• Monoisotopic Mass: 268.11849242
• SMILES: n1c([nH]nc1CNc1nc(c2ncccc2)ccn1)N
• Canonical SMILES: Nc1[nH]nc(n1)CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C12H12N8/c13-11-18-10(19-20-11)7-16-12-15-6-4-9(17-12)8-3-1-2-5-14-8/h1-6H,7H2,(H,15,16,17)(H3,13,18,19,20)
• InChIKey: IVGAHVDEAWRZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367646
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.1300502
• LogD (pH = 7.4): 1.1050042
• Log P: 1.1483555
• Molar Refractivity: 76.2559 cm^3
• Polarizability: 28.232775 Å^3
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.44
• LOG S: -2.42
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 4