3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}propanamide

• ChemBase ID: 348715
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H21N7O2/c1-12-10-13(2)25(18(27)21-12)9-6-16(26)20-8-5-15-22-17(24-23-15)14-4-3-7-19-11-14/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,20,26)(H,22,23,24)
• InChIKey: OMYBBBLDTGNNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.985356
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.37761712
• LogD (pH = 7.4): 0.28857416
• Log P: 0.38580704
• Molar Refractivity: 112.5287 cm^3
• Polarizability: 38.090424 Å^3
• Polar Surface Area: 116.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.43
• LOG S: -2.82
• Polar Surface Area: 118.45 Å^2
• Rotatable Bonds: 7