2-(2-aminoethyl)-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 780549
• 分子式: C18H26N6S
• 平均质量: 358.50424
• 单一同位素质量: 358.19396586
• SMILES: c12c(sc(c2C)C)nc(nc1NCCCn1c(ncc1)CC)CCN
• Canonical SMILES: NCCc1nc(NCCCn2ccnc2CC)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H26N6S/c1-4-15-20-9-11-24(15)10-5-8-21-17-16-12(2)13(3)25-18(16)23-14(22-17)6-7-19/h9,11H,4-8,10,19H2,1-3H3,(H,21,22,23)
• InChIKey: QQJNDQMGDVBLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[3-(2-ethylimidazol-1-yl)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.801262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0028249
• LogD (pH = 7.4): 1.0258814
• Log P: 3.209826
• 摩尔折射率: 105.1768 cm^3
• 极化性: 39.29653 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.47
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 8