2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]thieno[3,2-d]pyrimidin-4-amine

• ChemBase ID: 616248
• Molecular Formular: C12H13N5S
• Molecular Mass: 259.33012
• Monoisotopic Mass: 259.08916644
• SMILES: c1(c2c(nc(n1)C)ccs2)NCc1nc[nH]c1C
• Canonical SMILES: Cc1nc(NCc2nc[nH]c2C)c2c(n1)ccs2
• InChI: InChI=1S/C12H13N5S/c1-7-10(15-6-14-7)5-13-12-11-9(3-4-18-11)16-8(2)17-12/h3-4,6H,5H2,1-2H3,(H,14,15)(H,13,16,17)
• InChIKey: OWXKLDBVQCVJDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]thieno[3,2-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]thieno[3,2-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]thieno[3,2-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318119
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7569028
• LogD (pH = 7.4): 1.744455
• Log P: 1.8398113
• Molar Refractivity: 73.017 cm^3
• Polarizability: 27.623089 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -2.92
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3