N2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N4-methylpyrimidine-2,4-diamine

• ChemBase ID: 365597
• Molecular Formular: C13H19N5S
• Molecular Mass: 277.38846
• Monoisotopic Mass: 277.13611663
• SMILES: n1c(csc1CNc1nc(ccn1)NC)C(C)(C)C
• Canonical SMILES: CNc1ccnc(n1)NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C13H19N5S/c1-13(2,3)9-8-19-11(17-9)7-16-12-15-6-5-10(14-4)18-12/h5-6,8H,7H2,1-4H3,(H2,14,15,16,18)
• InChIKey: SXPCZMHRNLTADW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N~4~-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.800894
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3791747
• LogD (pH = 7.4): 2.4555845
• Log P: 2.6558743
• Molar Refractivity: 80.8113 cm^3
• Polarizability: 29.161438 Å^3
• Polar Surface Area: 62.73 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: 2.93
• LOG S: -3.72
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5