3-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 764492
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H20N4OS/c1-12-13(2)24-18-16(12)17(20-11-21-18)22-8-5-14(6-9-22)23-15-4-3-7-19-10-15/h3-4,7,10-11,14H,5-6,8-9H2,1-2H3
• InChIKey: HYDMSNZUEVTEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)oxy]pyridine
• 别名: 5,6-dimethyl-4-[4-(pyridin-3-yloxy)piperidin-1-yl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.514246
• LogD (pH = 7.4): 3.5885074
• Log P: 3.5895448
• 摩尔折射率: 96.6819 cm^3
• 极化性: 36.561802 Å^3
• 极化表面积: 51.14 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: 3.38
• LOG S: -4.57
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3