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

• ChemBase ID: 518131
• Molecular Formular: C15H17N7S
• Molecular Mass: 327.40738
• Monoisotopic Mass: 327.12661458
• SMILES: s1c(nnc1CCNc1nc(c2c(nc(cc2)C)C)ccn1)N
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H17N7S/c1-9-3-4-11(10(2)19-9)12-5-7-17-15(20-12)18-8-6-13-21-22-14(16)23-13/h3-5,7H,6,8H2,1-2H3,(H2,16,22)(H,17,18,20)
• InChIKey: FYEMDAMREBFFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.853653
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.45369396
• LogD (pH = 7.4): 0.9330375
• Log P: 0.94446564
• Molar Refractivity: 92.7963 cm^3
• Polarizability: 34.50465 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -2.89
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 5