4-hydroxy-N-methyl-N-[2-(phenylsulfanyl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 830487
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: c1(C(=O)N(CCSc2ccccc2)C)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)Cn1cncn1)CCSc1ccccc1
• InChI: InChI=1S/C17H18N6O2S/c1-22(7-8-26-13-5-3-2-4-6-13)17(25)14-9-19-15(21-16(14)24)10-23-12-18-11-20-23/h2-6,9,11-12H,7-8,10H2,1H3,(H,19,21,24)
• InChIKey: CYVQWOIZYMCXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-methyl-N-[2-(phenylsulfanyl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-methyl-N-[2-(phenylsulfanyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-methyl-N-[2-(phenylthio)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.774568
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.262989
• LogD (pH = 7.4): 2.2630236
• Log P: 2.2632046
• Molar Refractivity: 113.1404 cm^3
• Polarizability: 37.4719 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.21
• LOG S: -3.39
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 7