2-amino-4-methyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase ID: 392747
• Molecular Formular: C15H16N8O
• Molecular Mass: 324.34054
• Monoisotopic Mass: 324.14470717
• SMILES: n1c(n[nH]c1CCNC(=O)c1c(nc(nc1)N)C)c1cnccc1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C15H16N8O/c1-9-11(8-19-15(16)20-9)14(24)18-6-4-12-21-13(23-22-12)10-3-2-5-17-7-10/h2-3,5,7-8H,4,6H2,1H3,(H,18,24)(H2,16,19,20)(H,21,22,23)
• InChIKey: OYPWWBLLCQEAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-4-methyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}pyrimidine-5-carboxamide
• Synonyms: 2-amino-4-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.985353
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.081384584
• LogD (pH = 7.4): -0.1684061
• Log P: -0.07114544
• Molar Refractivity: 100.69 cm^3
• Polarizability: 32.897564 Å^3
• Polar Surface Area: 135.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.15
• LOG S: -3.0
• Polar Surface Area: 135.36 Å^2
• Rotatable Bonds: 5