N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylthieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 714730
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c1(c2c(nc(n1)C)ccs2)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(Nc1nc(C)nc2c1scc2)C
• InChI: InChI=1S/C14H18N6OS/c1-9(14-19-15-8-20(14)5-6-21-3)16-13-12-11(4-7-22-12)17-10(2)18-13/h4,7-9H,5-6H2,1-3H3,(H,16,17,18)
• InChIKey: AMMULFUCFBAQJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.77
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.99

JChem

• 摩尔折射率: 88.3668 cm^3
• 极化性: 32.97867 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.625893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1724322
• LogD (pH = 7.4): 1.2488307
• Log P: 1.2498983