N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 326857
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: n1c(csc1CCC)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CCCc1scc(n1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H17N5OS/c1-2-4-15-22-14(11-24-15)10-21-17(23)13-8-19-16(20-9-13)12-5-3-6-18-7-12/h3,5-9,11H,2,4,10H2,1H3,(H,21,23)
• InChIKey: ZKKZYZJUBIVVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.885413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9148307
• LogD (pH = 7.4): 1.9237775
• Log P: 1.923894
• Molar Refractivity: 102.919 cm^3
• Polarizability: 35.419094 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -3.31
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 6