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

• ChemBase编号: 366326
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: n1c(c(sc1CC)CNc1c(c(ncn1)C)C)C
• Canonical SMILES: CCc1nc(c(s1)CNc1ncnc(c1C)C)C
• InChI: InChI=1S/C13H18N4S/c1-5-12-17-10(4)11(18-12)6-14-13-8(2)9(3)15-7-16-13/h7H,5-6H2,1-4H3,(H,14,15,16)
• InChIKey: ABTBKXRAVSGTAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.915836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.710899
• LogD (pH = 7.4): 2.2196229
• Log P: 2.2324388
• 摩尔折射率: 76.1265 cm^3
• 极化性: 27.77987 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.38
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4