4-(furan-3-yl)-6-methyl-2-oxo-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 775882
• Molecular Formular: C19H19N7O3
• Molecular Mass: 393.39926
• Monoisotopic Mass: 393.1549375
• SMILES: C1(=C(NC(=O)NC1c1cocc1)C)C(=O)NCCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cocc1)C(=O)NCCc1[nH]nc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H19N7O3/c1-11-15(16(24-19(28)22-11)13-5-9-29-10-13)18(27)21-8-4-14-23-17(26-25-14)12-2-6-20-7-3-12/h2-3,5-7,9-10,16H,4,8H2,1H3,(H,21,27)(H2,22,24,28)(H,23,25,26)
• InChIKey: OEXPVFMSRZIVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-yl)-6-methyl-2-oxo-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4-(furan-3-yl)-6-methyl-2-oxo-N-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 4-(3-furyl)-6-methyl-2-oxo-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.484476
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.06562228
• LogD (pH = 7.4): -0.09736192
• Log P: -0.06399389
• Molar Refractivity: 115.9032 cm^3
• Polarizability: 39.459885 Å^3
• Polar Surface Area: 137.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.76
• LOG S: -2.72
• Polar Surface Area: 137.83 Å^2
• Rotatable Bonds: 6