2-ethoxy-5-[2-({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)pyrimidin-4-yl]benzoic acid

• ChemBase编号: 347991
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c1(cc(c2nc(ncc2)NCc2c3n(nc2)cccc3)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C21H19N5O3/c1-2-29-19-7-6-14(11-16(19)20(27)28)17-8-9-22-21(25-17)23-12-15-13-24-26-10-4-3-5-18(15)26/h3-11,13H,2,12H2,1H3,(H,27,28)(H,22,23,25)
• InChIKey: UQNGPBQBOQTZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-[2-({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)pyrimidin-4-yl]benzoic acid
• IUPAC传统名: 2-ethoxy-5-[2-({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)pyrimidin-4-yl]benzoic acid
• 别名: 2-ethoxy-5-{2-[(pyrazolo[1,5-a]pyridin-3-ylmethyl)amino]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3776784
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4477645
• LogD (pH = 7.4): 0.006137664
• Log P: 2.5326662
• 摩尔折射率: 120.6268 cm^3
• 极化性: 42.360928 Å^3
• 极化表面积: 101.64 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: 3.1
• LOG S: -4.69
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 7