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

• ChemBase编号: 837955
• 分子式: C12H18N6S
• 平均质量: 278.37652
• 单一同位素质量: 278.13136561
• SMILES: n1c(c(c(nc1N)C)CC)NCCc1nc(sc1)N
• Canonical SMILES: CCc1c(NCCc2csc(n2)N)nc(nc1C)N
• InChI: InChI=1S/C12H18N6S/c1-3-9-7(2)16-11(13)18-10(9)15-5-4-8-6-19-12(14)17-8/h6H,3-5H2,1-2H3,(H2,14,17)(H3,13,15,16,18)
• InChIKey: GJWGIWDOVLEOEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.87538
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.27172837
• LogD (pH = 7.4): 1.0334182
• Log P: 1.613266
• 摩尔折射率: 80.2816 cm^3
• 极化性: 28.322699 Å^3
• 极化表面积: 102.74 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: 3
• Log P: 2.36
• LOG S: -3.05
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 5