N2,N2,5,6-tetramethyl-N4-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 340890
• Molecular Formular: C16H20N8
• Molecular Mass: 324.3836
• Monoisotopic Mass: 324.18109268
• SMILES: n1c(nc(c(c1NCc1cc(c2nnn[nH]2)ccc1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCc1cccc(c1)c1nnn[nH]1)N(C)C
• InChI: InChI=1S/C16H20N8/c1-10-11(2)18-16(24(3)4)19-14(10)17-9-12-6-5-7-13(8-12)15-20-22-23-21-15/h5-8H,9H2,1-4H3,(H,17,18,19)(H,20,21,22,23)
• InChIKey: IKONHDKHEVTJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2,5,6-tetramethyl-N4-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N2,5,6-tetramethyl-N4-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-2,4-diamine
• Synonyms: N~2~,N~2~,5,6-tetramethyl-N~4~-[3-(1H-tetrazol-5-yl)benzyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2915983
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.23086348
• LogD (pH = 7.4): 0.5780464
• Log P: -0.22626908
• Molar Refractivity: 109.2117 cm^3
• Polarizability: 34.79386 Å^3
• Polar Surface Area: 95.51 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: 2.65
• LOG S: -3.83
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 5