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

• ChemBase编号: 382051
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: n1c(c(cnc1C)CC)NCc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CNc1nc(C)ncc1CC
• InChI: InChI=1S/C13H18N4S/c1-4-10-6-14-9(3)16-13(10)15-7-11-8-18-12(5-2)17-11/h6,8H,4-5,7H2,1-3H3,(H,14,15,16)
• InChIKey: NQONWYOYXKHCNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.39563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2731633
• LogD (pH = 7.4): 2.9608681
• Log P: 2.9838567
• 摩尔折射率: 75.8626 cm^3
• 极化性: 27.86115 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.54
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5