N-ethyl-2-(4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 843298
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(c2sccc2)ncc(CN2CCN(CC(=O)NCC)CC2)cn1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H23N5OS/c1-2-18-16(23)13-22-7-5-21(6-8-22)12-14-10-19-17(20-11-14)15-4-3-9-24-15/h3-4,9-11H,2,5-8,12-13H2,1H3,(H,18,23)
• InChIKey: QQYVDPYYBJPTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide
• 别名: N-ethyl-2-(4-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.29394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3513489
• LogD (pH = 7.4): 0.9818198
• Log P: 1.1146533
• 摩尔折射率: 107.1682 cm^3
• 极化性: 37.590298 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.47
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6