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

• ChemBase编号: 548286
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1nc(N2CCC(CC2)OCc2cccnc2)c2c(n1)scc2
• InChI: InChI=1S/C18H20N4OS/c1-13-20-17(16-6-10-24-18(16)21-13)22-8-4-15(5-9-22)23-12-14-3-2-7-19-11-14/h2-3,6-7,10-11,15H,4-5,8-9,12H2,1H3
• InChIKey: XNSOLDFHPKYZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-methyl-4-[4-(3-pyridinylmethoxy)-1-piperidinyl]thieno[2,3-d]pyrimidine

理论计算性质

Provided by Chembridge

• Log P: 2.27
• LOG S: -2.32
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 96.3127 cm^3
• 极化性: 36.658226 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8337843
• LogD (pH = 7.4): 3.0006201
• Log P: 3.0030067