N4-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-methylpyrimidine-4,6-diamine

• ChemBase ID: 610194
• Molecular Formular: C11H16N6S
• Molecular Mass: 264.34994
• Monoisotopic Mass: 264.11571554
• SMILES: c1(nc(cs1)CNc1nc(nc(c1)N)C)N(C)C
• Canonical SMILES: Nc1cc(NCc2csc(n2)N(C)C)nc(n1)C
• InChI: InChI=1S/C11H16N6S/c1-7-14-9(12)4-10(15-7)13-5-8-6-18-11(16-8)17(2)3/h4,6H,5H2,1-3H3,(H3,12,13,14,15)
• InChIKey: UJAFXTRXMYHTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-methylpyrimidine-4,6-diamine
• IUPAC Traditional name: N4-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-methylpyrimidine-4,6-diamine
• Synonyms: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-methylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.188162
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5227803
• LogD (pH = 7.4): 0.9110152
• Log P: 1.9427221
• Molar Refractivity: 76.0686 cm^3
• Polarizability: 26.641819 Å^3
• Polar Surface Area: 79.96 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: -0.44
• LOG S: -1.59
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4