2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 686760
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1(cc(c2c1cccc2)SCC(=O)NCc1ncc(nc1)C)C
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H18N4OS/c1-12-7-19-13(8-18-12)9-20-17(22)11-23-16-10-21(2)15-6-4-3-5-14(15)16/h3-8,10H,9,11H2,1-2H3,(H,20,22)
• InChIKey: MNNPZYSPRDCDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(1-methylindol-3-yl)sulfanyl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-[(1-methyl-1H-indol-3-yl)thio]-N-[(5-methylpyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.63384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0092391
• LogD (pH = 7.4): 1.0092537
• Log P: 1.0092542
• 摩尔折射率: 92.1193 cm^3
• 极化性: 36.64515 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.67
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5