N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 581434
• Molecular Formular: C15H15N7O2S
• Molecular Mass: 357.3903
• Monoisotopic Mass: 357.10079376
• SMILES: n1c(c(C(=O)NCCCc2sc(nn2)N)cnc1c1cnccc1)O
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C15H15N7O2S/c16-15-22-21-11(25-15)4-2-6-18-13(23)10-8-19-12(20-14(10)24)9-3-1-5-17-7-9/h1,3,5,7-8H,2,4,6H2,(H2,16,22)(H,18,23)(H,19,20,24)
• InChIKey: WPERARLIMMJOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.752088
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.9599023
• LogD (pH = 7.4): 0.96759886
• Log P: 0.9678891
• Molar Refractivity: 105.1449 cm^3
• Polarizability: 34.6276 Å^3
• Polar Surface Area: 139.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.37
• LOG S: -2.12
• Polar Surface Area: 139.8 Å^2
• Rotatable Bonds: 6