4-hydroxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 523981
• Molecular Formular: C16H17N7O2S
• Molecular Mass: 371.41688
• Monoisotopic Mass: 371.11644382
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C16H17N7O2S/c1-10-4-3-5-11(8-10)13-18-9-12(15(25)19-13)14(24)17-6-7-26-16-20-21-22-23(16)2/h3-5,8-9H,6-7H2,1-2H3,(H,17,24)(H,18,19,25)
• InChIKey: MYPLMTDSVNQDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.791938
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.1310666
• LogD (pH = 7.4): 3.130899
• Log P: 3.1310701
• Molar Refractivity: 123.4451 cm^3
• Polarizability: 37.252964 Å^3
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.1
• LOG S: -3.7
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 6