N-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 829420
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c12c(sc(c2C)C)nc(nc1NC1CN2CCC1CC2)CCN
• Canonical SMILES: NCCc1nc(NC2CN3CCC2CC3)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H25N5S/c1-10-11(2)23-17-15(10)16(20-14(21-17)3-6-18)19-13-9-22-7-4-12(13)5-8-22/h12-13H,3-9,18H2,1-2H3,(H,19,20,21)
• InChIKey: QIZGNKPCGGXERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-3-amine
• 别名: 2-(2-aminoethyl)-N-1-azabicyclo[2.2.2]oct-3-yl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.917847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1948836
• LogD (pH = 7.4): -0.25416237
• Log P: 2.7550416
• 摩尔折射率: 97.2736 cm^3
• 极化性: 36.797604 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.68
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4