5-methyl-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 656214
• 分子式: C14H14N4S
• 平均质量: 270.35276
• 单一同位素质量: 270.09391747
• SMILES: c1(n2c(nc(c1)C)ccn2)N1Cc2c(scc2)CC1
• Canonical SMILES: Cc1cc(N2CCc3c(C2)ccs3)n2c(n1)ccn2
• InChI: InChI=1S/C14H14N4S/c1-10-8-14(18-13(16-10)2-5-15-18)17-6-3-12-11(9-17)4-7-19-12/h2,4-5,7-8H,3,6,9H2,1H3
• InChIKey: RSQOMHBODVIAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 5-methyl-7-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrazolo[1,5-a]pyrimidine
• 别名: 7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-5-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6588728
• LogD (pH = 7.4): 2.65892
• Log P: 2.6589208
• 摩尔折射率: 86.9695 cm^3
• 极化性: 28.248796 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.28
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 1