2-(2-aminoethyl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 416819
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c12c(sc(c2C)C)nc(nc1NCc1nc(on1)c1occc1)CCN
• Canonical SMILES: NCCc1nc(NCc2noc(n2)c2ccco2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H18N6O2S/c1-9-10(2)26-17-14(9)15(20-12(22-17)5-6-18)19-8-13-21-16(25-23-13)11-4-3-7-24-11/h3-4,7H,5-6,8,18H2,1-2H3,(H,19,20,22)
• InChIKey: CWZCUWIVVJNPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.859035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4006097
• LogD (pH = 7.4): 1.5534294
• Log P: 3.5339549
• 摩尔折射率: 111.5352 cm^3
• 极化性: 37.585026 Å^3
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.24
• LOG S: -2.81
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 6