N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 721666
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H18N6S/c1-4-20-8-18-19-11(20)5-6-15-13-12-9(2)10(3)21-14(12)17-7-16-13/h7-8H,4-6H2,1-3H3,(H,15,16,17)
• InChIKey: CTPFBQZTRVOWQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.172321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0459907
• LogD (pH = 7.4): 2.055828
• Log P: 2.0559547
• 摩尔折射率: 88.0751 cm^3
• 极化性: 31.462673 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 1.92
• LOG S: -3.04
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5