4-(3-benzyl-1H-1,2,4-triazol-5-yl)-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase ID: 616648
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(nc(n[nH]1)Cc1ccccc1)c1nc(nc(c1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)c1[nH]nc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C17H20N6/c1-11(2)8-13-10-14(20-17(18)19-13)16-21-15(22-23-16)9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19,20)(H,21,22,23)
• InChIKey: YJNBBZYMRBZPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzyl-1H-1,2,4-triazol-5-yl)-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(5-benzyl-2H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)pyrimidin-2-amine
• Synonyms: 4-(3-benzyl-1H-1,2,4-triazol-5-yl)-6-isobutylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.160809
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8407311
• LogD (pH = 7.4): 3.777335
• Log P: 3.8447287
• Molar Refractivity: 102.6741 cm^3
• Polarizability: 34.52781 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.51
• LOG S: -4.45
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5