N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 508588
• Molecular Formular: C20H19N7
• Molecular Mass: 357.41176
• Monoisotopic Mass: 357.17019364
• SMILES: c1(nc(c2ncccc2)ccn1)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(Nc1nccc(n1)c1ccccn1)CCn1cncn1
• InChI: InChI=1S/C20H19N7/c1-2-6-16(7-3-1)17(10-13-27-15-21-14-24-27)25-20-23-12-9-19(26-20)18-8-4-5-11-22-18/h1-9,11-12,14-15,17H,10,13H2,(H,23,25,26)
• InChIKey: CVSSIOBZHRNTCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915972
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7874439
• LogD (pH = 7.4): 2.7897844
• Log P: 2.7898145
• Molar Refractivity: 116.4121 cm^3
• Polarizability: 40.305077 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -3.75
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 7