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

• ChemBase ID: 339362
• Molecular Formular: C13H13N7
• Molecular Mass: 267.28922
• Monoisotopic Mass: 267.12324345
• SMILES: n1c(n[nH]c1CNc1nc(ccn1)C)c1ccncc1
• Canonical SMILES: Cc1ccnc(n1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C13H13N7/c1-9-2-7-15-13(17-9)16-8-11-18-12(20-19-11)10-3-5-14-6-4-10/h2-7H,8H2,1H3,(H,15,16,17)(H,18,19,20)
• InChIKey: GVMVBTWNXNQBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7638125
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.035273
• LogD (pH = 7.4): 0.91087794
• Log P: 1.0621403
• Molar Refractivity: 87.5089 cm^3
• Polarizability: 28.184395 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -1.79
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 4