N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 698125
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)NCCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CCNC1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C18H24N6OS/c1-3-16-22-15(23-25-16)4-8-19-13-5-9-24(10-6-13)17-14-7-11-26-18(14)21-12(2)20-17/h7,11,13,19H,3-6,8-10H2,1-2H3
• InChIKey: QBLXWMITTOYIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.093991406
• LogD (pH = 7.4): 1.2116233
• Log P: 3.2922707
• 摩尔折射率: 104.0443 cm^3
• 极化性: 38.894657 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.42
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6