2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide

• ChemBase编号: 472508
• 分子式: C15H19N5OS2
• 平均质量: 349.47426
• 单一同位素质量: 349.10310225
• SMILES: c1(nc(cs1)C)SCC(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1cnccn1)CSc1scc(n1)C
• InChI: InChI=1S/C15H19N5OS2/c1-11-9-22-15(18-11)23-10-14(21)19-12-3-2-6-20(8-12)13-7-16-4-5-17-13/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,19,21)
• InChIKey: NTABASLTULOKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• 别名: 2-[(4-methyl-1,3-thiazol-2-yl)thio]-N-(1-pyrazin-2-ylpiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.548744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1935507
• LogD (pH = 7.4): 1.1936988
• Log P: 1.1937007
• 摩尔折射率: 92.7697 cm^3
• 极化性: 35.29797 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.95
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5