2-(4-{[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase ID: 576834
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(nc(cc(n1)C)NCCCn1nc(nc1C)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCCn2nc(nc2C)C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H22N6O/c1-12-11-17(19-9-6-10-24-14(3)21-13(2)23-24)22-18(20-12)15-7-4-5-8-16(15)25/h4-5,7-8,11,25H,6,9-10H2,1-3H3,(H,19,20,22)
• InChIKey: HJZSYALOSQIEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC Traditional name: 2-(4-{[3-(dimethyl-1,2,4-triazol-1-yl)propyl]amino}-6-methylpyrimidin-2-yl)phenol
• Synonyms: 2-(4-{[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}-6-methylpyrimidin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.359178
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4240525
• LogD (pH = 7.4): 2.4236362
• Log P: 2.6038125
• Molar Refractivity: 121.3101 cm^3
• Polarizability: 36.808548 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.18
• LOG S: -2.39
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6