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

• ChemBase编号: 827938
• 分子式: C11H15N5S
• 平均质量: 249.3353
• 单一同位素质量: 249.10481651
• SMILES: n1c(NC(c2nccs2)C)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1NC(c1nccs1)C)N
• InChI: InChI=1S/C11H15N5S/c1-3-8-6-14-11(12)16-9(8)15-7(2)10-13-4-5-17-10/h4-7H,3H2,1-2H3,(H3,12,14,15,16)
• InChIKey: YAYOTPUPVUTDCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.081964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7148408
• LogD (pH = 7.4): 1.7860539
• Log P: 1.9500178
• 摩尔折射率: 71.1601 cm^3
• 极化性: 25.498245 Å^3
• 极化表面积: 76.72 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: 2
• Log P: 2.58
• LOG S: -2.19
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4