N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 579793
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: c1(nc(sc1C)C)C(Nc1nc(nc(c1C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(Nc1nc(C)nc(c1C)C)C
• InChI: InChI=1S/C14H20N4S/c1-7-8(2)15-11(5)17-14(7)16-9(3)13-10(4)19-12(6)18-13/h9H,1-6H3,(H,15,16,17)
• InChIKey: GHEUGIRYDKDTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.046612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9908265
• LogD (pH = 7.4): 3.2114809
• Log P: 3.3132749
• 摩尔折射率: 80.7764 cm^3
• 极化性: 29.543406 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.89
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3