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

• ChemBase编号: 580770
• 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)c1cc(O)ccc1)NCc1ncccc1
• Canonical SMILES: Oc1cccc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H16N4O/c24-15-6-3-4-13(10-15)17-11-18(23-19-16(17)7-9-21-19)22-12-14-5-1-2-8-20-14/h1-11,24H,12H2,(H2,21,22,23)
• InChIKey: YNMYXZXWABRPPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.789693
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6350088
• LogD (pH = 7.4): 3.2028232
• Log P: 3.2209656
• 摩尔折射率: 94.4981 cm^3
• 极化性: 37.252537 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: 2.5
• LOG S: -1.76
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4