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

• ChemBase ID: 777183
• Molecular Formular: C18H18N8
• Molecular Mass: 346.38912
• Monoisotopic Mass: 346.16544262
• SMILES: c1(ncnn1C)c1nc(ncc1)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H18N8/c1-25-17(21-13-23-25)16-8-10-20-18(24-16)19-9-7-14-11-22-26(12-14)15-5-3-2-4-6-15/h2-6,8,10-13H,7,9H2,1H3,(H,19,20,24)
• InChIKey: BGIDBTGTWFASSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.300692
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4515436
• LogD (pH = 7.4): 2.452205
• Log P: 2.4522135
• Molar Refractivity: 123.3985 cm^3
• Polarizability: 37.92254 Å^3
• Polar Surface Area: 86.34 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: 2.42
• LOG S: -3.8
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6