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

• ChemBase ID: 721713
• Molecular Formular: C15H15N7OS
• Molecular Mass: 341.3909
• Monoisotopic Mass: 341.10587914
• SMILES: c1(nc(cs1)CNC(=O)c1cnc(nc1)NCC)c1nccnc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C15H15N7OS/c1-2-17-15-20-5-10(6-21-15)13(23)19-7-11-9-24-14(22-11)12-8-16-3-4-18-12/h3-6,8-9H,2,7H2,1H3,(H,19,23)(H,17,20,21)
• InChIKey: ZQTAKGNANRUGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.48986
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.072347224
• LogD (pH = 7.4): 0.07243598
• Log P: 0.07243743
• Molar Refractivity: 101.3004 cm^3
• Polarizability: 33.96551 Å^3
• Polar Surface Area: 105.58 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: 0.83
• LOG S: -2.4
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 6