N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 474618
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c12c(N3CCC(N(Cc4nnc(o4)CC)C)CC3)ncnc1sc(c2)C
• Canonical SMILES: CCc1nnc(o1)CN(C1CCN(CC1)c1ncnc2c1cc(s2)C)C
• InChI: InChI=1S/C18H24N6OS/c1-4-15-21-22-16(25-15)10-23(3)13-5-7-24(8-6-13)17-14-9-12(2)26-18(14)20-11-19-17/h9,11,13H,4-8,10H2,1-3H3
• InChIKey: PIZKMEDKUKTSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-(6-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: 0
• LogD (pH = 5.5): 0.41010296
• LogD (pH = 7.4): 1.9923812
• Log P: 2.2710705
• 摩尔折射率: 105.1973 cm^3
• 极化性: 38.966537 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.85
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5