5-ethyl-6-methyl-N4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 827123
• Molecular Formular: C15H18N8
• Molecular Mass: 310.35702
• Monoisotopic Mass: 310.16544262
• SMILES: n1(c(nnn1)CNc1nc(nc(c1CC)C)N)c1ccccc1
• Canonical SMILES: CCc1c(NCc2nnnn2c2ccccc2)nc(nc1C)N
• InChI: InChI=1S/C15H18N8/c1-3-12-10(2)18-15(16)19-14(12)17-9-13-20-21-22-23(13)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H3,16,17,18,19)
• InChIKey: WGVNFPIXZHGJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-6-methyl-N4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-6-methyl-N4-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-6-methyl-N~4~-[(1-phenyl-1H-tetrazol-5-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.335163
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.10669287
• LogD (pH = 7.4): 1.356378
• Log P: 1.8912553
• Molar Refractivity: 92.9842 cm^3
• Polarizability: 32.95244 Å^3
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.99
• LOG S: -2.06
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 5