2-{[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}-1-(1-methyl-1H-imidazol-2-yl)ethan-1-ol

• ChemBase ID: 336857
• Molecular Formular: C13H16N8O
• Molecular Mass: 300.31914
• Monoisotopic Mass: 300.14470717
• SMILES: c1(ncnn1C)c1nc(ncc1)NCC(c1n(ccn1)C)O
• Canonical SMILES: OC(c1nccn1C)CNc1nccc(n1)c1ncnn1C
• InChI: InChI=1S/C13H16N8O/c1-20-6-5-14-12(20)10(22)7-16-13-15-4-3-9(19-13)11-17-8-18-21(11)2/h3-6,8,10,22H,7H2,1-2H3,(H,15,16,19)
• InChIKey: SGYJDQCONBXEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}-1-(1-methyl-1H-imidazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-{[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino}-1-(1-methylimidazol-2-yl)ethanol
• Synonyms: 1-(1-methyl-1H-imidazol-2-yl)-2-{[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.140933
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.57412857
• LogD (pH = 7.4): -0.2296666
• Log P: -0.22203952
• Molar Refractivity: 103.4979 cm^3
• Polarizability: 30.16377 Å^3
• Polar Surface Area: 106.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.85
• LOG S: -1.98
• Polar Surface Area: 106.57 Å^2
• Rotatable Bonds: 5