1-(6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-yl)ethan-1-ol

• ChemBase编号: 555251
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(C(O)C)ccc1)NCc1cnccc1
• Canonical SMILES: CC(c1cccc(n1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)O
• InChI: InChI=1S/C20H19N5O/c1-13(26)17-5-2-6-18(24-17)16-10-19(25-20-15(16)7-9-22-20)23-12-14-4-3-8-21-11-14/h2-11,13,26H,12H2,1H3,(H2,22,23,25)
• InChIKey: KHKVOMHNJMHOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-yl)ethan-1-ol
• IUPAC传统名: 1-(6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-yl)ethanol
• 别名: 1-(6-{6-[(3-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-pyridinyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.015121
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.26603
• LogD (pH = 7.4): 2.4907348
• Log P: 2.4941235
• 摩尔折射率: 101.2981 cm^3
• 极化性: 40.032124 Å^3
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -1.32
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 5