2-{[(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 582520
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: c1ccc(nc1)COC1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H19N5O/c1-2-7-18-13(4-1)11-23-14-5-3-9-22(10-14)17-15-6-8-19-16(15)20-12-21-17/h1-2,4,6-8,12,14H,3,5,9-11H2,(H,19,20,21)
• InChIKey: KAKDEPCISSRNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 4-[3-(2-pyridinylmethoxy)-1-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.561542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.726657
• LogD (pH = 7.4): 2.0357366
• Log P: 2.2253225
• 摩尔折射率: 88.6917 cm^3
• 极化性: 33.92296 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 1.27
• LOG S: -1.24
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4