N-methyl-5-[1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

• ChemBase ID: 459644
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: c1(n(nc(n1)CCc1ccccc1)C1CCN(CC1)C)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)c1nc(nn1C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C21H27N7/c1-22-21-23-14-17(15-24-21)20-25-19(9-8-16-6-4-3-5-7-16)26-28(20)18-10-12-27(2)13-11-18/h3-7,14-15,18H,8-13H2,1-2H3,(H,22,23,24)
• InChIKey: WCOZBGIIASLQSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-5-[2-(1-methylpiperidin-4-yl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine
• Synonyms: N-methyl-5-[1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.096802
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.523687
• LogD (pH = 7.4): 1.154637
• Log P: 2.7070625
• Molar Refractivity: 135.4396 cm^3
• Polarizability: 42.61032 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -3.18
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6