N-[(5-methylpyrazin-2-yl)methyl]-1-benzothiophene-5-carboxamide

• ChemBase编号: 384030
• 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)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C15H13N3OS/c1-10-7-17-13(8-16-10)9-18-15(19)12-2-3-14-11(6-12)4-5-20-14/h2-8H,9H2,1H3,(H,18,19)
• InChIKey: ACFWCLVVXCSKPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.744978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4255421
• LogD (pH = 7.4): 1.4255571
• Log P: 1.4255573
• 摩尔折射率: 77.7413 cm^3
• 极化性: 30.727144 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.89
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3