5-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase编号: 574827
• 分子式: C12H14N6S2
• 平均质量: 306.40976
• 单一同位素质量: 306.07213648
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C12H14N6S2/c1-6-7(2)19-11-9(6)10(15-5-16-11)14-4-3-8-17-18-12(13)20-8/h5H,3-4H2,1-2H3,(H2,13,18)(H,14,15,16)
• InChIKey: UJVICVZOTAUYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-[2-({5,6-dimethylthieno[2,3-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]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.973667
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1755433
• LogD (pH = 7.4): 2.1846452
• Log P: 2.1847627
• 摩尔折射率: 84.7637 cm^3
• 极化性: 30.018946 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: 2.01
• LOG S: -3.15
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4