5-[2-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase编号: 822921
• 分子式: C11H12N6S2
• 平均质量: 292.38318
• 单一同位素质量: 292.05648641
• SMILES: s1c(nnc1CCNc1c2c(nc(n1)C)ccs2)N
• Canonical SMILES: Cc1nc(NCCc2nnc(s2)N)c2c(n1)ccs2
• InChI: InChI=1S/C11H12N6S2/c1-6-14-7-3-5-18-9(7)10(15-6)13-4-2-8-16-17-11(12)19-8/h3,5H,2,4H2,1H3,(H2,12,17)(H,13,14,15)
• InChIKey: RVOYJOONDFUXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-[2-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methylthieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.973268
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4110852
• LogD (pH = 7.4): 1.5019422
• Log P: 1.5032346
• 摩尔折射率: 78.966 cm^3
• 极化性: 28.901077 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.66
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4