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

• ChemBase ID: 497247
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: n1c(C(=O)NCCc2c(ncs2)C)cc(nc1C)CC(C)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)NCCc1scnc1C)C
• InChI: InChI=1S/C16H22N4OS/c1-10(2)7-13-8-14(20-12(4)19-13)16(21)17-6-5-15-11(3)18-9-22-15/h8-10H,5-7H2,1-4H3,(H,17,21)
• InChIKey: OAAASAAEVDUHPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0876045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4613006
• LogD (pH = 7.4): 2.461735
• Log P: 2.4617405
• Molar Refractivity: 88.3798 cm^3
• Polarizability: 33.263084 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.48
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 6