5-ethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 654092
• 分子式: C14H14N6S
• 平均质量: 298.36616
• 单一同位素质量: 298.10006548
• SMILES: n1c(scc1CNc1ncc(cn1)CC)c1ncccn1
• Canonical SMILES: CCc1cnc(nc1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C14H14N6S/c1-2-10-6-17-14(18-7-10)19-8-11-9-21-13(20-11)12-15-4-3-5-16-12/h3-7,9H,2,8H2,1H3,(H,17,18,19)
• InChIKey: HVHLIAHUZGTOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine
• 别名: 5-ethyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.428552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3898818
• LogD (pH = 7.4): 2.3916454
• Log P: 2.3916678
• 摩尔折射率: 103.8439 cm^3
• 极化性: 30.359808 Å^3
• 极化表面积: 76.48 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: 1.83
• LOG S: -2.94
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5