2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 731129
• 分子式: C14H16ClN5OS
• 平均质量: 337.82774
• 单一同位素质量: 337.07640884
• SMILES: n1c(scc1C(=O)N)N1CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C14H16ClN5OS/c15-12-2-1-10(7-17-12)8-19-3-5-20(6-4-19)14-18-11(9-22-14)13(16)21/h1-2,7,9H,3-6,8H2,(H2,16,21)
• InChIKey: BUJTZEAYTYMGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.214373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2956035
• LogD (pH = 7.4): 1.8255272
• Log P: 1.8389652
• 摩尔折射率: 88.2466 cm^3
• 极化性: 32.7962 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.54
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4