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

• ChemBase编号: 595064
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c12c(N3CC(OCc4cnccc4)CCC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H20N4OS/c1-13-8-16-17(20-12-21-18(16)24-13)22-7-3-5-15(10-22)23-11-14-4-2-6-19-9-14/h2,4,6,8-9,12,15H,3,5,7,10-11H2,1H3
• InChIKey: FUSNVLIGJODXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 6-methyl-4-[3-(3-pyridinylmethoxy)-1-piperidinyl]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): 3.4968154
• LogD (pH = 7.4): 3.5660212
• Log P: 3.5669742
• 摩尔折射率: 96.5238 cm^3
• 极化性: 36.65431 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.44
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4