2-ethoxy-5-[2-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)pyrimidin-4-yl]benzoic acid

• ChemBase编号: 686999
• 分子式: C19H19N5O3S
• 平均质量: 397.45086
• 单一同位素质量: 397.12086049
• SMILES: c12nc(cn1CCS2)CNc1nc(c2cc(C(=O)O)c(cc2)OCC)ccn1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C19H19N5O3S/c1-2-27-16-4-3-12(9-14(16)17(25)26)15-5-6-20-18(23-15)21-10-13-11-24-7-8-28-19(24)22-13/h3-6,9,11H,2,7-8,10H2,1H3,(H,25,26)(H,20,21,23)
• InChIKey: OONMZTKXRMLFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-[2-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)pyrimidin-4-yl]benzoic acid
• IUPAC传统名: 2-ethoxy-5-[2-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)pyrimidin-4-yl]benzoic acid
• 别名: 5-{2-[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3366222
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9984325
• LogD (pH = 7.4): -0.4358719
• Log P: 1.5344338
• 摩尔折射率: 108.5026 cm^3
• 极化性: 41.50795 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.57
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7