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

• ChemBase ID: 420881
• Molecular Formular: C15H17N7S
• Molecular Mass: 327.40738
• Monoisotopic Mass: 327.12661458
• SMILES: s1c(nnc1N)C(Nc1nc(c2c(nc(cc2)C)C)ccn1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C15H17N7S/c1-8-4-5-11(9(2)18-8)12-6-7-17-15(20-12)19-10(3)13-21-22-14(16)23-13/h4-7,10H,1-3H3,(H2,16,22)(H,17,19,20)
• InChIKey: DXMZUFMEZIEJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144442
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7867938
• LogD (pH = 7.4): 1.2648072
• Log P: 1.2762171
• Molar Refractivity: 92.5908 cm^3
• Polarizability: 34.58568 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.71
• LOG S: -3.05
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 4