2,5,6-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 569500
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: c1(nc(nc(c1C)C)C)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C12H16N4S/c1-7-8(2)14-9(3)15-12(7)13-5-11-6-17-10(4)16-11/h6H,5H2,1-4H3,(H,13,14,15)
• InChIKey: FCQBNYNGMHQYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 2,5,6-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
• Synonyms: 2,5,6-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.16
• LOG S: -2.86
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 71.2262 cm^3
• Polarizability: 25.948357 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 18.71872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7742819
• LogD (pH = 7.4): 2.0088944
• Log P: 2.1153755