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

• ChemBase ID: 586682
• Molecular Formular: C16H19N7S
• Molecular Mass: 341.43396
• Monoisotopic Mass: 341.14226464
• SMILES: n1c(nc(c(c1NCc1nc(sc1)c1nccnc1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCc1csc(n1)c1cnccn1)N(C)C
• InChI: InChI=1S/C16H19N7S/c1-10-11(2)20-16(23(3)4)22-14(10)19-7-12-9-24-15(21-12)13-8-17-5-6-18-13/h5-6,8-9H,7H2,1-4H3,(H,19,20,22)
• InChIKey: PXBFPMFPMYANBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.709967
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.30001026
• LogD (pH = 7.4): 1.6196029
• Log P: 1.9886061
• Molar Refractivity: 106.9515 cm^3
• Polarizability: 35.750774 Å^3
• Polar Surface Area: 79.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.46
• Polar Surface Area: 79.72 Å^2
• Rotatable Bonds: 5