1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine

• ChemBase编号: 409245
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: c12c(N3CCC(N4CC(C(=O)N5CCCC5)CCC4)CC3)ncnc2c(cs1)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C22H31N5OS/c1-16-14-29-20-19(16)23-15-24-21(20)25-11-6-18(7-12-25)27-10-4-5-17(13-27)22(28)26-8-2-3-9-26/h14-15,17-18H,2-13H2,1H3
• InChIKey: CPYVEEYXIXWKSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• 别名: 1'-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.58085275
• LogD (pH = 7.4): 0.6385995
• Log P: 2.8295646
• 摩尔折射率: 118.3093 cm^3
• 极化性: 45.780098 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.38
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3