6-ethyl-5-methyl-N4-[2-(1,3-thiazol-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 551774
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: n1c(c(c(nc1N)CC)C)NCCc1nccs1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCCc1nccs1
• InChI: InChI=1S/C12H17N5S/c1-3-9-8(2)11(17-12(13)16-9)15-5-4-10-14-6-7-18-10/h6-7H,3-5H2,1-2H3,(H3,13,15,16,17)
• InChIKey: XXPFYEIHDYWSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-5-methyl-N4-[2-(1,3-thiazol-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-5-methyl-N4-[2-(1,3-thiazol-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 6-ethyl-5-methyl-N~4~-[2-(1,3-thiazol-2-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.8065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23934452
• LogD (pH = 7.4): 1.5161157
• Log P: 2.0056038
• 摩尔折射率: 75.983 cm^3
• 极化性: 27.177649 Å^3
• 极化表面积: 76.72 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: 2
• Log P: 2.99
• LOG S: -3.08
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5