2-amino-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase ID: 694643
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: n1c(c(sc1C)CNC(=O)c1nc(nc(c1)C(C)C)N)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1cc(nc(n1)N)C(C)C)C
• InChI: InChI=1S/C15H21N5OS/c1-5-10-13(22-9(4)18-10)7-17-14(21)12-6-11(8(2)3)19-15(16)20-12/h6,8H,5,7H2,1-4H3,(H,17,21)(H2,16,19,20)
• InChIKey: AXGYXAFZTRNHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-isopropylpyrimidine-4-carboxamide
• Synonyms: 2-amino-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-isopropylpyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.203464
• LogD (pH = 7.4): 2.205307
• Log P: 2.2053306
• Molar Refractivity: 88.0289 cm^3
• Polarizability: 32.578327 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -3.96
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5