1,3-dimethyl-2,6-dioxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 708299
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCc1n2c(nn1)cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NCCCc2nnc3n2cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C16H18N6O3/c1-20-11(10-14(23)21(2)16(20)25)15(24)17-8-5-7-13-19-18-12-6-3-4-9-22(12)13/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,24)
• InChIKey: UWAASZJJQSTTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,6-dioxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: 1,3-dimethyl-2,6-dioxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-4-carboxamide
• Synonyms: 1,3-dimethyl-2,6-dioxo-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.867505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2146342
• LogD (pH = 7.4): -1.2144163
• Log P: -1.2144134
• Molar Refractivity: 93.2755 cm^3
• Polarizability: 33.56863 Å^3
• Polar Surface Area: 99.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -2.09
• Polar Surface Area: 103.29 Å^2
• Rotatable Bonds: 5