1,3-dimethyl-2,6-dioxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 839325
• Molecular Formular: C15H15N7O3
• Molecular Mass: 341.3247
• Monoisotopic Mass: 341.12363738
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1n(nnn1)c1ccccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2nnnn2c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C15H15N7O3/c1-20-11(8-13(23)21(2)15(20)25)14(24)16-9-12-17-18-19-22(12)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,16,24)
• InChIKey: ZVRWYXHKXOQQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,6-dioxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: 1,3-dimethyl-2,6-dioxo-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]pyrimidine-4-carboxamide
• Synonyms: 1,3-dimethyl-2,6-dioxo-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.070132
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.52851516
• LogD (pH = 7.4): -0.5285158
• Log P: -0.528515
• Molar Refractivity: 90.6614 cm^3
• Polarizability: 33.138783 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.71
• LOG S: -2.29
• Polar Surface Area: 116.7 Å^2
• Rotatable Bonds: 4