3-hydroxy-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzoic acid

• ChemBase编号: 783900
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c12nc(cc(c3cc(C(=O)O)cc(c3)O)c1cc[nH]2)NCc1cnccc1
• Canonical SMILES: Oc1cc(cc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C20H16N4O3/c25-15-7-13(6-14(8-15)20(26)27)17-9-18(24-19-16(17)3-5-22-19)23-11-12-2-1-4-21-10-12/h1-10,25H,11H2,(H,26,27)(H2,22,23,24)
• InChIKey: KBPVENBOTKVPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzoic acid
• IUPAC传统名: 3-hydroxy-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzoic acid
• 别名: 3-hydroxy-5-{6-[(3-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6464448
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.007572
• LogD (pH = 7.4): -0.10666982
• Log P: 0.96345866
• 摩尔折射率: 102.2765 cm^3
• 极化性: 39.519184 Å^3
• 极化表面积: 111.13 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: 5
• 质子供体: 4
• Log P: 2.7
• LOG S: -2.25
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 5