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

• ChemBase ID: 497542
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c2nc(ncc2C)NCC2(c3ccccc3)CCOCC2)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-15-12-21-19(25-17(15)18-23-14-24-26(18)2)22-13-20(8-10-27-11-9-20)16-6-4-3-5-7-16/h3-7,12,14H,8-11,13H2,1-2H3,(H,21,22,25)
• InChIKey: WCGOGKHXYCUUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.743994
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7998726
• LogD (pH = 7.4): 2.8002687
• Log P: 2.8002737
• Molar Refractivity: 128.497 cm^3
• Polarizability: 39.93833 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.51
• LOG S: -4.0
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 5