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

• ChemBase ID: 623492
• Molecular Formular: C20H19N7
• Molecular Mass: 357.41176
• Monoisotopic Mass: 357.17019364
• SMILES: c1(nc(c2cnccc2)ccn1)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(Nc1nccc(n1)c1cccnc1)CCn1cncn1
• InChI: InChI=1S/C20H19N7/c1-2-5-16(6-3-1)19(9-12-27-15-22-14-24-27)26-20-23-11-8-18(25-20)17-7-4-10-21-13-17/h1-8,10-11,13-15,19H,9,12H2,(H,23,25,26)
• InChIKey: YRYFEIHGZVHWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01696
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3777037
• LogD (pH = 7.4): 2.403624
• Log P: 2.403964
• Molar Refractivity: 116.7841 cm^3
• Polarizability: 40.300037 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: 1.91
• LOG S: -3.75
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 7