1-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase ID: 376771
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c12n(cnn2)cccc1NC(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)Nc2cccn3c2nnc3)cc(n1)C
• InChI: InChI=1S/C18H24N8O/c1-3-4-7-15-22-13(2)11-16(24-15)19-8-9-20-18(27)23-14-6-5-10-26-12-21-25-17(14)26/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,19,22,24)(H2,20,23,27)
• InChIKey: QGNPJIRQIIAKTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC Traditional name: 1-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• Synonyms: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.087936
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.022243105
• LogD (pH = 7.4): 1.2538598
• Log P: 1.3745675
• Molar Refractivity: 108.8944 cm^3
• Polarizability: 38.29036 Å^3
• Polar Surface Area: 109.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.24
• LOG S: -3.8
• Polar Surface Area: 109.13 Å^2
• Rotatable Bonds: 8