4-ethoxy-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 853642
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c12nc(cn1CCS2)CNc1nc(ccn1)OCC
• Canonical SMILES: CCOc1ccnc(n1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C12H15N5OS/c1-2-18-10-3-4-13-11(16-10)14-7-9-8-17-5-6-19-12(17)15-9/h3-4,8H,2,5-7H2,1H3,(H,13,14,16)
• InChIKey: XEFLJRGQZPEHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: 4-ethoxy-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyrimidin-2-amine
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-ethoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.661233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6831392
• LogD (pH = 7.4): 1.7858925
• Log P: 1.7873017
• 摩尔折射率: 76.7957 cm^3
• 极化性: 28.256765 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.85
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5