2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 646785
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: n1c(scc1C(=O)N)N1CCN(Cc2cncnc2)CC1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCN(CC1)Cc1cncnc1
• InChI: InChI=1S/C13H16N6OS/c14-12(20)11-8-21-13(17-11)19-3-1-18(2-4-19)7-10-5-15-9-16-6-10/h5-6,8-9H,1-4,7H2,(H2,14,20)
• InChIKey: QYUOSWZXJAXBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.214373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40311092
• LogD (pH = 7.4): 0.28674766
• Log P: 0.30890542
• 摩尔折射率: 81.2017 cm^3
• 极化性: 29.962488 Å^3
• 极化表面积: 88.24 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: 1
• Log P: -0.73
• LOG S: -2.11
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4