N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 732313
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)c2sccc2)cccn1
• Canonical SMILES: O=C(c1cccs1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H21N5OS/c26-20(17-6-4-14-27-17)23-15-16-5-3-9-22-19(16)25-12-10-24(11-13-25)18-7-1-2-8-21-18/h1-9,14H,10-13,15H2,(H,23,26)
• InChIKey: PQOGIZIMBPZZOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.081125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7380137
• LogD (pH = 7.4): 3.2198184
• Log P: 3.2847705
• 摩尔折射率: 108.826 cm^3
• 极化性: 39.983833 Å^3
• 极化表面积: 61.36 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: 2.27
• LOG S: -5.95
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5