2,4-dimethyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 576355
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(c(nc(s1)C)C)C(=O)NCCN1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCCN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C16H22N6OS/c1-12-14(24-13(2)20-12)15(23)17-6-7-21-8-10-22(11-9-21)16-18-4-3-5-19-16/h3-5H,6-11H2,1-2H3,(H,17,23)
• InChIKey: LGRPFBNYEWTILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: 2,4-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.934764
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.009794849
• LogD (pH = 7.4): 0.5886346
• Log P: 0.60538924
• 摩尔折射率: 95.2358 cm^3
• 极化性: 35.311268 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.33
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5