N-[2-(pyrazin-2-yl)ethyl]-1-benzothiophene-5-carboxamide

• ChemBase编号: 510941
• 分子式: C15H13N3OS
• 平均质量: 283.34822
• 单一同位素质量: 283.07793305
• SMILES: C(=O)(c1cc2c(scc2)cc1)NCCc1nccnc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)NCCc1cnccn1
• InChI: InChI=1S/C15H13N3OS/c19-15(18-5-3-13-10-16-6-7-17-13)12-1-2-14-11(9-12)4-8-20-14/h1-2,4,6-10H,3,5H2,(H,18,19)
• InChIKey: UCBZSFZMVLWTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrazin-2-yl)ethyl]-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-[2-(pyrazin-2-yl)ethyl]-1-benzothiophene-5-carboxamide
• 别名: N-[2-(2-pyrazinyl)ethyl]-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.95217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5311953
• LogD (pH = 7.4): 1.5311998
• Log P: 1.5311998
• 摩尔折射率: 77.8492 cm^3
• 极化性: 30.805037 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.44
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4