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

• ChemBase编号: 394039
• 分子式: C19H15ClN4O
• 平均质量: 350.8016
• 单一同位素质量: 350.0934388
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)O)Cl)NCc1cnccc1
• Canonical SMILES: Oc1ccc(cc1Cl)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H15ClN4O/c20-16-8-13(3-4-17(16)25)15-9-18(24-19-14(15)5-7-22-19)23-11-12-2-1-6-21-10-12/h1-10,25H,11H2,(H2,22,23,24)
• InChIKey: NQBJCGZUWSRVJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7826953
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9817438
• LogD (pH = 7.4): 3.564791
• Log P: 3.616119
• 摩尔折射率: 99.8251 cm^3
• 极化性: 39.086205 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: 3.0
• LOG S: -2.44
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4