N4-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine

• ChemBase编号: 328794
• 分子式: C12H19N7S
• 平均质量: 293.39116
• 单一同位素质量: 293.14226464
• SMILES: n1c(nc(c(c1NCCc1sc(nn1)N)C)C)N(C)C
• Canonical SMILES: Nc1nnc(s1)CCNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C12H19N7S/c1-7-8(2)15-12(19(3)4)16-10(7)14-6-5-9-17-18-11(13)20-9/h5-6H2,1-4H3,(H2,13,18)(H,14,15,16)
• InChIKey: AZZKFQUCNJZXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N~2~,N~2~,5,6-tetramethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.973694
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.49569142
• LogD (pH = 7.4): 0.8162327
• Log P: 1.213615
• 摩尔折射率: 85.3808 cm^3
• 极化性: 29.330921 Å^3
• 极化表面积: 92.85 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.79
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 5