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

• ChemBase编号: 363488
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.275201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2140846
• LogD (pH = 7.4): 1.2152662
• Log P: 1.2152814
• 摩尔折射率: 95.8727 cm^3
• 极化性: 34.774 Å^3
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.87
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 6