2-ethoxy-5-{2-[(thiolan-3-yl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 726436
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(cc(c2nc(ncc2)NC2CCSC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC1CCSC1
• InChI: InChI=1S/C17H19N3O3S/c1-2-23-15-4-3-11(9-13(15)16(21)22)14-5-7-18-17(20-14)19-12-6-8-24-10-12/h3-5,7,9,12H,2,6,8,10H2,1H3,(H,21,22)(H,18,19,20)
• InChIKey: JWRRMDBZCNLPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[(thiolan-3-yl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-[2-(thiolan-3-ylamino)pyrimidin-4-yl]benzoic acid
• 别名: 2-ethoxy-5-[2-(tetrahydro-3-thienylamino)pyrimidin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3731003
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8302725
• LogD (pH = 7.4): -0.61138946
• Log P: 1.9142354
• 摩尔折射率: 95.836 cm^3
• 极化性: 37.00929 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.89
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6