ethyl 2-(methylsulfanyl)-4-{pyrazolo[1,5-a]pyridin-7-yl}pyrimidine-5-carboxylate

• ChemBase编号: 511487
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: c1(n2c(ccn2)ccc1)c1c(C(=O)OCC)cnc(n1)SC
• Canonical SMILES: CCOC(=O)c1cnc(nc1c1cccc2n1ncc2)SC
• InChI: InChI=1S/C15H14N4O2S/c1-3-21-14(20)11-9-16-15(22-2)18-13(11)12-6-4-5-10-7-8-17-19(10)12/h4-9H,3H2,1-2H3
• InChIKey: IQAHCWKSXXPZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(methylsulfanyl)-4-{pyrazolo[1,5-a]pyridin-7-yl}pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2-(methylsulfanyl)-4-{pyrazolo[1,5-a]pyridin-7-yl}pyrimidine-5-carboxylate
• 别名: ethyl 2-(methylthio)-4-pyrazolo[1,5-a]pyridin-7-yl-5-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1999593
• LogD (pH = 7.4): 3.2000365
• Log P: 3.2000375
• 摩尔折射率: 96.7627 cm^3
• 极化性: 34.30137 Å^3
• 极化表面积: 69.38 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.17
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5