pyridin-2-yl(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanol

• ChemBase编号: 829843
• 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(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H19N5O/c23-15(14-3-1-2-7-18-14)12-5-9-22(10-6-12)17-13-4-8-19-16(13)20-11-21-17/h1-4,7-8,11-12,15,23H,5-6,9-10H2,(H,19,20,21)
• InChIKey: FTXYHVSQXLGXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-2-yl(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanol
• IUPAC传统名: pyridin-2-yl(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanol
• 别名: pyridin-2-yl[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.25641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24662738
• LogD (pH = 7.4): 1.6013625
• Log P: 1.79735
• 摩尔折射率: 88.7246 cm^3
• 极化性: 33.849884 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -1.17
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3