2-(2-aminoethyl)-5,6-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 539041
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: c12c(sc(c2C)C)nc(nc1NCCOc1nonc1C)CCN
• Canonical SMILES: NCCc1nc(NCCOc2nonc2C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C15H20N6O2S/c1-8-10(3)24-15-12(8)13(18-11(19-15)4-5-16)17-6-7-22-14-9(2)20-23-21-14/h4-7,16H2,1-3H3,(H,17,18,19)
• InChIKey: HCMJIJRIQNDOCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.200163
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5559454
• LogD (pH = 7.4): 0.59681594
• Log P: 2.5776014
• 摩尔折射率: 95.1311 cm^3
• 极化性: 34.742813 Å^3
• 极化表面积: 111.98 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: 7
• 质子供体: 2
• Log P: 3.35
• LOG S: -3.6
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 7