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

• ChemBase ID: 349445
• Molecular Formular: C13H20N6S
• Molecular Mass: 292.4031
• Monoisotopic Mass: 292.14701567
• SMILES: c1(nc(cs1)CNc1nc(nc(c1)C(C)C)N)N(C)C
• Canonical SMILES: Nc1nc(NCc2csc(n2)N(C)C)cc(n1)C(C)C
• InChI: InChI=1S/C13H20N6S/c1-8(2)10-5-11(18-12(14)17-10)15-6-9-7-20-13(16-9)19(3)4/h5,7-8H,6H2,1-4H3,(H3,14,15,17,18)
• InChIKey: XPNCCMIEJCZFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.96543
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8255643
• LogD (pH = 7.4): 2.0901349
• Log P: 2.5987551
• Molar Refractivity: 84.8696 cm^3
• Polarizability: 30.30934 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -3.3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 5