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

• ChemBase编号: 747714
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c12c(nc(nc1ccs2)C)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C14H18N6OS/c1-10-17-11-4-8-22-13(11)14(18-10)15-5-3-12-19-16-9-20(12)6-7-21-2/h4,8-9H,3,5-7H2,1-2H3,(H,15,17,18)
• InChIKey: BPEKDWLIKQGUKL-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 17.955557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8234385
• LogD (pH = 7.4): 0.91488314
• Log P: 0.9161829
• 摩尔折射率: 88.5723 cm^3
• 极化性: 32.904514 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.09
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7