2-(ethylamino)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 363488
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c1(C(=O)NC(c2nc3n(c2)cccn3)CC)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC(c1cn2c(n1)nccc2)CC)C
• InChI: InChI=1S/C16H20N6OS/c1-4-11(12-9-22-8-6-7-18-15(22)21-12)20-14(23)13-10(3)19-16(24-13)17-5-2/h6-9,11H,4-5H2,1-3H3,(H,17,19)(H,20,23)
• InChIKey: DDRBISAZBXJCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-(ethylamino)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.275201
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2140846
• LogD (pH = 7.4): 1.2152662
• Log P: 1.2152814
• Molar Refractivity: 95.8727 cm^3
• Polarizability: 34.774 Å^3
• Polar Surface Area: 84.21 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: 1.36
• LOG S: -2.87
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 6