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

• ChemBase编号: 676802
• 分子式: C20H15ClN4O2
• 平均质量: 378.8117
• 单一同位素质量: 378.08835342
• SMILES: c1(c2c(nc(c1)NCc1ncccc1)[nH]cc2)c1c(cc(C(=O)O)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1c1cc(NCc2ccccn2)nc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C20H15ClN4O2/c21-17-9-12(20(26)27)4-5-14(17)16-10-18(25-19-15(16)6-8-23-19)24-11-13-3-1-2-7-22-13/h1-10H,11H2,(H,26,27)(H2,23,24,25)
• InChIKey: UQGACSMQQLMIMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.1645865
• 摩尔折射率: 104.5782 cm^3
• 极化性: 40.789936 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.9002073
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.060107
• LogD (pH = 7.4): 0.76953155

Provided by Chembridge

• Log P: 3.91
• LOG S: -4.0
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3