2-[(2-methyl-5-propylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 628652
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: n1c(c(cnc1C)CCC)NCC(=O)Nc1nccs1
• Canonical SMILES: CCCc1cnc(nc1NCC(=O)Nc1nccs1)C
• InChI: InChI=1S/C13H17N5OS/c1-3-4-10-7-15-9(2)17-12(10)16-8-11(19)18-13-14-5-6-20-13/h5-7H,3-4,8H2,1-2H3,(H,14,18,19)(H,15,16,17)
• InChIKey: KPTFXFKYNQZBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methyl-5-propylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-[(2-methyl-5-propylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 2-[(2-methyl-5-propylpyrimidin-4-yl)amino]-N-1,3-thiazol-2-ylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -3.5

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.61341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6811992
• LogD (pH = 7.4): 2.3427646
• Log P: 2.3643258
• Molar Refractivity: 81.1408 cm^3
• Polarizability: 29.200336 Å^3
• Polar Surface Area: 79.8 Å^2