3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]propanamide

• ChemBase ID: 645694
• Molecular Formular: C15H15N7O3
• Molecular Mass: 341.3247
• Monoisotopic Mass: 341.12363738
• SMILES: n1(c(nnn1)CNC(=O)CCn1c(=O)[nH]c(=O)cc1)c1ccccc1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H15N7O3/c23-13(6-8-21-9-7-14(24)17-15(21)25)16-10-12-18-19-20-22(12)11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2,(H,16,23)(H,17,24,25)
• InChIKey: NILOHMYVCOXABY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.761801
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.66484505
• LogD (pH = 7.4): -0.66668373
• Log P: -0.6648215
• Molar Refractivity: 89.2434 cm^3
• Polarizability: 33.138783 Å^3
• Polar Surface Area: 122.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.83
• LOG S: -2.29
• Polar Surface Area: 127.56 Å^2
• Rotatable Bonds: 6