N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 570633
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCn2c(ncc2)CC)cn1)O
• Canonical SMILES: CCc1nccn1CCNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C16H18N6O2S/c1-3-13-17-4-6-22(13)7-5-18-15(23)11-8-19-14(21-16(11)24)12-9-25-10(2)20-12/h4,6,8-9H,3,5,7H2,1-2H3,(H,18,23)(H,19,21,24)
• InChIKey: RAKKXTNBNISGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(2-ethylimidazol-1-yl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.597144
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2416337
• LogD (pH = 7.4): 2.1161962
• Log P: 2.3188994
• Molar Refractivity: 104.6881 cm^3
• Polarizability: 35.583115 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.67
• LOG S: -2.38
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6