N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 560165
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c12c(N3CCC(CC3)NCCc3nc(on3)CC)ncnc2c(cs1)C
• Canonical SMILES: CCc1onc(n1)CCNC1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C18H24N6OS/c1-3-15-22-14(23-25-15)4-7-19-13-5-8-24(9-6-13)18-17-16(20-11-21-18)12(2)10-26-17/h10-11,13,19H,3-9H2,1-2H3
• InChIKey: YPJWJYQPNFBGHT-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-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(7-methylthieno[3,2-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): -0.05771641
• LogD (pH = 7.4): 1.1459368
• Log P: 3.2250936
• 摩尔折射率: 104.1365 cm^3
• 极化性: 39.53463 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: 2.86
• LOG S: -3.35
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6