N-ethyl-2-[2-(pyrimidin-2-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 415601
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)CSc1ncccn1
• Canonical SMILES: CCNC(=O)c1c(NC(=O)CSc2ncccn2)sc2c1CCCC2
• InChI: InChI=1S/C17H20N4O2S2/c1-2-18-15(23)14-11-6-3-4-7-12(11)25-16(14)21-13(22)10-24-17-19-8-5-9-20-17/h5,8-9H,2-4,6-7,10H2,1H3,(H,18,23)(H,21,22)
• InChIKey: FMFDUUPEMOCJJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[2-(pyrimidin-2-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-ethyl-2-[2-(pyrimidin-2-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-ethyl-2-{[(pyrimidin-2-ylthio)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• 极化性: 37.810505 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.262759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5698743
• LogD (pH = 7.4): 3.5693793
• Log P: 3.5699458
• 摩尔折射率: 102.3464 cm^3

Provided by Chembridge

• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.26