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

• ChemBase编号: 485174
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(cc(C(=O)O)cc1)C
• Canonical SMILES: Cc1cc(ccc1c1cc(NCc2cccnc2)nc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C21H18N4O2/c1-13-9-15(21(26)27)4-5-16(13)18-10-19(25-20-17(18)6-8-23-20)24-12-14-3-2-7-22-11-14/h2-11H,12H2,1H3,(H,26,27)(H2,23,24,25)
• InChIKey: ZYWCHQKQHDGUNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.743302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8621427
• LogD (pH = 7.4): 0.85225457
• Log P: 1.7764922
• 摩尔折射率: 105.3368 cm^3
• 极化性: 40.69719 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.48
• LOG S: -3.48
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5