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

• ChemBase编号: 653726
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(cc1)O)NCc1ncccc1
• Canonical SMILES: Oc1ccc(cc1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H16N4O/c24-15-6-4-13(5-7-15)17-11-18(23-19-16(17)8-10-21-19)22-12-14-3-1-2-9-20-14/h1-11,24H,12H2,(H2,21,22,23)
• InChIKey: PGTUXXZQMVPVHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.780663
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.495377
• LogD (pH = 7.4): 3.193571
• Log P: 3.2209656
• 摩尔折射率: 94.4981 cm^3
• 极化性: 37.24912 Å^3
• 极化表面积: 73.83 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: 3
• 质子供体: 3
• Log P: 2.47
• LOG S: -1.74
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4