N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 346398
• Molecular Formular: C15H14N6O2S
• Molecular Mass: 342.37566
• Monoisotopic Mass: 342.08989472
• SMILES: c1(sc(nn1)N)C(NC(=O)c1c(nc(nc1)C)O)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NC(c1nnc(s1)N)c1ccccc1
• InChI: InChI=1S/C15H14N6O2S/c1-8-17-7-10(12(22)18-8)13(23)19-11(9-5-3-2-4-6-9)14-20-21-15(16)24-14/h2-7,11H,1H3,(H2,16,21)(H,19,23)(H,17,18,22)
• InChIKey: KKGUBSPVOYOVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.928563
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.7937819
• LogD (pH = 7.4): 1.7936645
• Log P: 1.7937894
• Molar Refractivity: 91.4186 cm^3
• Polarizability: 32.92466 Å^3
• Polar Surface Area: 126.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.47
• LOG S: -2.95
• Polar Surface Area: 126.91 Å^2
• Rotatable Bonds: 4