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

• ChemBase编号: 702101
• 分子式: C15H16N6S
• 平均质量: 312.39274
• 单一同位素质量: 312.11571554
• SMILES: n1c(scc1CNc1nc(ncc1CC)C)c1ncccn1
• Canonical SMILES: CCc1cnc(nc1NCc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C15H16N6S/c1-3-11-7-18-10(2)20-13(11)19-8-12-9-22-15(21-12)14-16-5-4-6-17-14/h4-7,9H,3,8H2,1-2H3,(H,18,19,20)
• InChIKey: PFRJWYFXHVGDNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.39451
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2501967
• LogD (pH = 7.4): 2.9282231
• Log P: 2.9510813
• 摩尔折射率: 108.8358 cm^3
• 极化性: 32.116825 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: 1.75
• LOG S: -2.97
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5