2-(ethylamino)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)pyrimidine-5-carboxamide

• ChemBase ID: 751104
• Molecular Formular: C14H19N5OS2
• Molecular Mass: 337.46356
• Monoisotopic Mass: 337.10310225
• SMILES: n1c(scc1CCNC(=O)c1cnc(nc1)NCC)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C14H19N5OS2/c1-3-15-14-17-6-10(7-18-14)13(20)16-5-4-11-8-22-12(19-11)9-21-2/h6-8H,3-5,9H2,1-2H3,(H,16,20)(H,15,17,18)
• InChIKey: SIFCYQKFNXMJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.714619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0706245
• LogD (pH = 7.4): 1.0708113
• Log P: 1.0708138
• Molar Refractivity: 92.5049 cm^3
• Polarizability: 34.044277 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.46
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 8