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

• ChemBase ID: 537689
• Molecular Formular: C15H18N8O2S
• Molecular Mass: 374.42082
• Monoisotopic Mass: 374.12734286
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCCSc1nnnn1C)C
• InChI: InChI=1S/C15H18N8O2S/c1-9-11(12(19-14(25)18-9)10-4-3-5-16-8-10)13(24)17-6-7-26-15-20-21-22-23(15)2/h3-5,8,12H,6-7H2,1-2H3,(H,17,24)(H2,18,19,25)
• InChIKey: MMIRZFMPHQNIGP-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}-2-oxo-4-(pyridin-3-yl)-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}-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 6-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.404552
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1265997
• LogD (pH = 7.4): -1.063589
• Log P: -1.0627035
• Molar Refractivity: 110.4792 cm^3
• Polarizability: 36.34745 Å^3
• Polar Surface Area: 126.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.1
• LOG S: -1.85
• Polar Surface Area: 126.72 Å^2
• Rotatable Bonds: 6