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

• ChemBase编号: 512128
• 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)ccs2)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1nc(N2CCCC(C2)OCc2cccnc2)c2c(n1)ccs2
• InChI: InChI=1S/C18H20N4OS/c1-13-20-16-6-9-24-17(16)18(21-13)22-8-3-5-15(11-22)23-12-14-4-2-7-19-10-14/h2,4,6-7,9-10,15H,3,5,8,11-12H2,1H3
• InChIKey: VBIFFIUYMYUFDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.309175
• LogD (pH = 7.4): 3.4369361
• Log P: 3.4387076
• 摩尔折射率: 95.7673 cm^3
• 极化性: 37.313454 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: 2.42
• LOG S: -3.55
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4