2-(2-aminoethyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 855038
• 分子式: C16H27N5S
• 平均质量: 321.48408
• 单一同位素质量: 321.19871689
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(CCN(C)C)CC
• Canonical SMILES: NCCc1nc(N(CCN(C)C)CC)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C16H27N5S/c1-6-21(10-9-20(4)5)15-14-11(2)12(3)22-16(14)19-13(18-15)7-8-17/h6-10,17H2,1-5H3
• InChIKey: NTXGBKSSLPMIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-N-ethyl-N',N'-dimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.79761
• LogD (pH = 7.4): 0.10201957
• Log P: 3.4018524
• 摩尔折射率: 96.3058 cm^3
• 极化性: 36.41451 Å^3
• 极化表面积: 58.28 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.93
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 7