5-methyl-N-[2-(pyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 418829
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCCc1nccnc1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C16H19N3OS/c1-11-2-3-14-12(8-11)9-15(21-14)16(20)19-5-4-13-10-17-6-7-18-13/h6-7,9-11H,2-5,8H2,1H3,(H,19,20)
• InChIKey: NDWWJSPMVVIXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(pyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(pyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: 5-methyl-N-[2-(2-pyrazinyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.648057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4397647
• LogD (pH = 7.4): 2.439769
• Log P: 2.4397693
• 摩尔折射率: 83.3679 cm^3
• 极化性: 31.63901 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: 2.4
• LOG S: -3.45
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4