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

• ChemBase编号: 446813
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)O)OC)NCc1cnccc1
• Canonical SMILES: COc1cc(ccc1O)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H18N4O2/c1-26-18-9-14(4-5-17(18)25)16-10-19(24-20-15(16)6-8-22-20)23-12-13-3-2-7-21-11-13/h2-11,25H,12H2,1H3,(H2,22,23,24)
• InChIKey: RXJVZZWHMGSLAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.775504
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.239374
• LogD (pH = 7.4): 2.9572256
• Log P: 2.9818225
• 摩尔折射率: 101.4835 cm^3
• 极化性: 39.73735 Å^3
• 极化表面积: 83.06 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: 2.02
• LOG S: -2.15
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 5