4-(2,6-dimethylpyridin-3-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 567483
• Molecular Formular: C16H18N6S
• Molecular Mass: 326.41932
• Monoisotopic Mass: 326.13136561
• SMILES: n1nc(sc1CNc1nc(c2c(nc(cc2)C)C)ccn1)CC
• Canonical SMILES: CCc1nnc(s1)CNc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C16H18N6S/c1-4-14-21-22-15(23-14)9-18-16-17-8-7-13(20-16)12-6-5-10(2)19-11(12)3/h5-8H,4,9H2,1-3H3,(H,17,18,20)
• InChIKey: SOXLJBPLJIKJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylpyridin-3-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(2,6-dimethylpyridin-3-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-2-amine
• Synonyms: 4-(2,6-dimethylpyridin-3-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.538686
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1859448
• LogD (pH = 7.4): 1.6643149
• Log P: 1.6757294
• Molar Refractivity: 92.9908 cm^3
• Polarizability: 35.207882 Å^3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.37
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 5