5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-(3-phenylpiperidin-1-yl)pyrimidine

• ChemBase ID: 451306
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c1(c2nc(N3CC(c4ccccc4)CCC3)ncc2C)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C19H22N6/c1-14-11-20-19(23-17(14)18-21-13-22-24(18)2)25-10-6-9-16(12-25)15-7-4-3-5-8-15/h3-5,7-8,11,13,16H,6,9-10,12H2,1-2H3
• InChIKey: GIPKEDZLEZAWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-(3-phenylpiperidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-(3-phenylpiperidin-1-yl)pyrimidine
• Synonyms: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-(3-phenylpiperidin-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8508296
• LogD (pH = 7.4): 3.8510873
• Log P: 3.8510907
• Molar Refractivity: 121.6538 cm^3
• Polarizability: 37.407562 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.54
• LOG S: -4.66
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3