2-(ethylamino)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 555046
• Molecular Formular: C13H18N6OS
• Molecular Mass: 306.38662
• Monoisotopic Mass: 306.12628023
• SMILES: c1(n(c(cn1)CNC(=O)c1cnc(nc1)NCC)C)SC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C13H18N6OS/c1-4-14-12-16-5-9(6-17-12)11(20)15-7-10-8-18-13(21-3)19(10)2/h5-6,8H,4,7H2,1-3H3,(H,15,20)(H,14,16,17)
• InChIKey: YCYKYZGAHQPFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.690875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5997364
• LogD (pH = 7.4): 0.69320905
• Log P: 0.6945714
• Molar Refractivity: 86.1596 cm^3
• Polarizability: 31.152681 Å^3
• Polar Surface Area: 84.73 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: 0.34
• LOG S: -3.04
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6