1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(pyrazin-2-yl)ethan-1-one

• ChemBase编号: 641431
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: n1c(csc1C)CN1CCN(C(=O)Cc2nccnc2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)Cc1nccnc1
• InChI: InChI=1S/C15H19N5OS/c1-12-18-14(11-22-12)10-19-4-6-20(7-5-19)15(21)8-13-9-16-2-3-17-13/h2-3,9,11H,4-8,10H2,1H3
• InChIKey: PIWOYFIGUDHFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(pyrazin-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(pyrazin-2-yl)ethanone
• 别名: 2-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5806016
• LogD (pH = 7.4): -0.36670804
• Log P: -0.3631688
• 摩尔折射率: 84.085 cm^3
• 极化性: 32.587666 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.18
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4