N4-methyl-N4-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4,6-triamine

• ChemBase ID: 592629
• Molecular Formular: C15H16N6S
• Molecular Mass: 312.39274
• Monoisotopic Mass: 312.11571554
• SMILES: n1c(cc(nc1N)N)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: Nc1nc(N)nc(c1)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C15H16N6S/c1-21(13-7-12(16)19-15(17)20-13)8-11-9-22-14(18-11)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H4,16,17,19,20)
• InChIKey: WPKDCQOYDVIUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N4-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4,6-triamine
• IUPAC Traditional name: N4-methyl-N4-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4,6-triamine
• Synonyms: N~4~-methyl-N~4~-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2,4,6-pyrimidinetriamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.078245
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3935882
• LogD (pH = 7.4): 2.6806846
• Log P: 2.8571365
• Molar Refractivity: 101.5251 cm^3
• Polarizability: 33.274933 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -4.2
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 4