2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 389400
• 分子式: C16H18N6S
• 平均质量: 326.41932
• 单一同位素质量: 326.13136561
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2ncccn2)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ncccn1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C16H18N6S/c1-3-13(9-22(7-1)16-18-4-2-5-19-16)15-17-6-8-21(15)10-14-11-23-12-20-14/h2,4-6,8,11-13H,1,3,7,9-10H2
• InChIKey: YIIBOIDETVKZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.66
• 极化表面积: 59.73 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0382729
• LogD (pH = 7.4): 1.8534644
• Log P: 1.9551835
• 摩尔折射率: 90.3301 cm^3
• 极化性: 33.63484 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4