5,6-dimethyl-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 544314
• Molecular Formular: C14H17N5S
• Molecular Mass: 287.38328
• Monoisotopic Mass: 287.12046657
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCc1n(ncc1)C
• Canonical SMILES: Cn1nccc1CCNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H17N5S/c1-9-10(2)20-14-12(9)13(16-8-17-14)15-6-4-11-5-7-18-19(11)3/h5,7-8H,4,6H2,1-3H3,(H,15,16,17)
• InChIKey: PWHQZEUXGLAQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 5,6-dimethyl-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.280378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6425223
• LogD (pH = 7.4): 2.6519132
• Log P: 2.6520343
• Molar Refractivity: 94.8787 cm^3
• Polarizability: 30.480124 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -3.81
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4