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

• ChemBase编号: 787445
• 分子式: C19H15ClN4O
• 平均质量: 350.8016
• 单一同位素质量: 350.0934388
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)O
• InChI: InChI=1S/C19H15ClN4O/c20-13-3-4-17(25)16(8-13)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: RDDZVPPZYASOPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 3.12
• LOG S: -2.54
• 极化表面积: 73.83 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.548756
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3241282
• LogD (pH = 7.4): 3.7059104
• Log P: 3.7435386
• 摩尔折射率: 99.8251 cm^3
• 极化性: 39.066147 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4