6-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 436875
• Molecular Formular: C14H19N9O2S
• Molecular Mass: 377.42476
• Monoisotopic Mass: 377.13824189
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)NCCSc1nnnn1C)C
• InChI: InChI=1S/C14H19N9O2S/c1-7-9(11(19-13(25)18-7)10-8(2)16-6-17-10)12(24)15-4-5-26-14-20-21-22-23(14)3/h6,11H,4-5H2,1-3H3,(H,15,24)(H,16,17)(H2,18,19,25)
• InChIKey: PXDCWIPXNLHTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-(5-methyl-3H-imidazol-4-yl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 6-methyl-4-(4-methyl-1H-imidazol-5-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.300503
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.6331663
• LogD (pH = 7.4): -1.9496405
• Log P: -1.9121298
• Molar Refractivity: 110.0599 cm^3
• Polarizability: 35.880257 Å^3
• Polar Surface Area: 142.51 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: -0.53
• LOG S: -2.81
• Polar Surface Area: 142.51 Å^2
• Rotatable Bonds: 6