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

• ChemBase编号: 385895
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)O
• InChI: InChI=1S/C20H18N4O/c1-13-4-5-18(25)17(9-13)16-10-19(24-20-15(16)6-8-22-20)23-12-14-3-2-7-21-11-14/h2-11,25H,12H2,1H3,(H2,22,23,24)
• InChIKey: VZYDWKZSAXGBEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.90715
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1961772
• LogD (pH = 7.4): 3.6425414
• Log P: 3.6529152
• 摩尔折射率: 100.0615 cm^3
• 极化性: 39.02059 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: 2.67
• LOG S: -2.01
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4