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

• ChemBase ID: 553710
• Molecular Formular: C17H14N8
• Molecular Mass: 330.34666
• Monoisotopic Mass: 330.13414249
• SMILES: n1c(n[nH]c1CNc1nc(c2ncccc2)ccn1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1n[nH]c(n1)CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H14N8/c1-2-7-19-13(3-1)14-6-10-20-17(22-14)21-11-15-23-16(25-24-15)12-4-8-18-9-5-12/h1-10H,11H2,(H,20,21,22)(H,23,24,25)
• InChIKey: QYZMKLINALTUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.763688
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.0532358
• LogD (pH = 7.4): 1.9078397
• Log P: 2.058826
• Molar Refractivity: 105.1527 cm^3
• Polarizability: 36.480656 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: 1.0
• LOG S: -3.12
• Polar Surface Area: 105.16 Å^2
• Rotatable Bonds: 5