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

• ChemBase编号: 671342
• 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)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H19N5O/c1-2-13(10-18-6-1)11-23-14-4-8-22(9-5-14)17-15-3-7-19-16(15)20-12-21-17/h1-3,6-7,10,12,14H,4-5,8-9,11H2,(H,19,20,21)
• InChIKey: WXQAGNHEWALGOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.562877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12562454
• LogD (pH = 7.4): 1.4906709
• Log P: 1.6864476
• 摩尔折射率: 89.4347 cm^3
• 极化性: 33.921856 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: 1.31
• LOG S: -1.27
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4