N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase ID: 561318
• Molecular Formular: C11H15N7O3S
• Molecular Mass: 325.3469
• Monoisotopic Mass: 325.09570838
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCSc1nnnn1C
• InChI: InChI=1S/C11H15N7O3S/c1-7-5-18(10(21)13-9(7)20)6-8(19)12-3-4-22-11-14-15-16-17(11)2/h5H,3-4,6H2,1-2H3,(H,12,19)(H,13,20,21)
• InChIKey: VXSMIWNLTVMDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• Synonyms: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.00141
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1073928
• LogD (pH = 7.4): -1.1084528
• Log P: -1.1073792
• Molar Refractivity: 92.0276 cm^3
• Polarizability: 29.686668 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: -1.22
• LOG S: -1.84
• Polar Surface Area: 127.56 Å^2
• Rotatable Bonds: 6