N-[2-(cyclohexylsulfanyl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 853423
• Molecular Formular: C17H21N3O2S2
• Molecular Mass: 363.49754
• Monoisotopic Mass: 363.10751893
• SMILES: n1c(c(C(=O)NCCSC2CCCCC2)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCSC1CCCCC1
• InChI: InChI=1S/C17H21N3O2S2/c21-16(18-8-10-23-12-5-2-1-3-6-12)13-11-19-15(20-17(13)22)14-7-4-9-24-14/h4,7,9,11-12H,1-3,5-6,8,10H2,(H,18,21)(H,19,20,22)
• InChIKey: RHMKDAAFAINIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohexylsulfanyl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(cyclohexylsulfanyl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(cyclohexylthio)ethyl]-4-hydroxy-2-(2-thienyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.676201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.260665
• LogD (pH = 7.4): 4.2604446
• Log P: 4.260668
• Molar Refractivity: 109.5313 cm^3
• Polarizability: 38.01614 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.82
• LOG S: -5.11
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6