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

• ChemBase编号: 835709
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(cc1)C(O)CCC)NCc1cnccc1
• Canonical SMILES: CCCC(c1ccc(cc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)O
• InChI: InChI=1S/C23H24N4O/c1-2-4-21(28)18-8-6-17(7-9-18)20-13-22(27-23-19(20)10-12-25-23)26-15-16-5-3-11-24-14-16/h3,5-14,21,28H,2,4,15H2,1H3,(H2,25,26,27)
• InChIKey: CNAFDMDVDSBZCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.358274
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.337063
• LogD (pH = 7.4): 4.037962
• Log P: 4.0593753
• 摩尔折射率: 113.3991 cm^3
• 极化性: 44.64668 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.47
• LOG S: -3.58
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7