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

• ChemBase编号: 483958
• 分子式: C11H17N7S
• 平均质量: 279.36458
• 单一同位素质量: 279.12661458
• SMILES: n1c(c(cnc1NCCc1sc(nn1)N)C)N(C)C
• Canonical SMILES: Nc1nnc(s1)CCNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C11H17N7S/c1-7-6-14-11(15-9(7)18(2)3)13-5-4-8-16-17-10(12)19-8/h6H,4-5H2,1-3H3,(H2,12,17)(H,13,14,15)
• InChIKey: VWPAPBOJBFZQHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.959747
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.09475352
• LogD (pH = 7.4): 0.9547782
• Log P: 1.0822449
• 摩尔折射率: 80.7893 cm^3
• 极化性: 27.576557 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: 1.25
• LOG S: -2.31
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 5