N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 505890
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C19H26N6S/c1-3-17-21-8-12-24(17)11-7-20-15-4-9-25(10-5-15)18-16-6-13-26-19(16)23-14(2)22-18/h6,8,12-13,15,20H,3-5,7,9-11H2,1-2H3
• InChIKey: JKXDVIIAAZNVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4755238
• LogD (pH = 7.4): 0.31165105
• Log P: 2.9542718
• 摩尔折射率: 106.546 cm^3
• 极化性: 40.576244 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.49
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6