2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase ID: 621036
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: c1(CC(=O)N(Cc2c(ccs2)C)CCCC)c(nc(nc1C)N)C
• Canonical SMILES: CCCCN(C(=O)Cc1c(C)nc(nc1C)N)Cc1sccc1C
• InChI: InChI=1S/C18H26N4OS/c1-5-6-8-22(11-16-12(2)7-9-24-16)17(23)10-15-13(3)20-18(19)21-14(15)4/h7,9H,5-6,8,10-11H2,1-4H3,(H2,19,20,21)
• InChIKey: XCAWOFCNBJIDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• Synonyms: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-[(3-methyl-2-thienyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.97319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7440119
• LogD (pH = 7.4): 2.912521
• Log P: 2.9151685
• Molar Refractivity: 99.8922 cm^3
• Polarizability: 37.310223 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.09
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 7