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

• ChemBase编号: 716261
• 分子式: C20H18N6O3
• 平均质量: 390.39532
• 单一同位素质量: 390.14403847
• SMILES: c12n(ncc1CNc1nc(c3cc(C(=O)O)c(cc3)OCC)ccn1)cccn2
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C20H18N6O3/c1-2-29-17-5-4-13(10-15(17)19(27)28)16-6-8-22-20(25-16)23-11-14-12-24-26-9-3-7-21-18(14)26/h3-10,12H,2,11H2,1H3,(H,27,28)(H,22,23,25)
• InChIKey: OYBSAPUAFUOLHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3732917
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.59756005
• LogD (pH = 7.4): -0.8440901
• Log P: 1.6838838
• 摩尔折射率: 118.4225 cm^3
• 极化性: 40.8099 Å^3
• 极化表面积: 114.53 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: 7
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.53
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 7