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

• ChemBase ID: 749067
• Molecular Formular: C17H18N6OS
• Molecular Mass: 354.42942
• Monoisotopic Mass: 354.12628023
• SMILES: s1c(NC(=O)c2cnc(nc2)c2ncccc2)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C17H18N6OS/c1-3-6-11(2)16-22-23-17(25-16)21-15(24)12-9-19-14(20-10-12)13-7-4-5-8-18-13/h4-5,7-11H,3,6H2,1-2H3,(H,21,23,24)
• InChIKey: DGXOEGZWTALHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 93.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.697224
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0617764
• LogD (pH = 7.4): 3.041467
• Log P: 3.0620794
• Molar Refractivity: 108.7866 cm^3
• Polarizability: 36.613274 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 93.55 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 2.08
• LOG S: -3.56