4-{4-methoxy-3-[(methylamino)methyl]phenyl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 391623
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)OC)CNC)NCc1cnccc1
• Canonical SMILES: CNCc1cc(ccc1OC)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H23N5O/c1-23-14-17-10-16(5-6-20(17)28-2)19-11-21(27-22-18(19)7-9-25-22)26-13-15-4-3-8-24-12-15/h3-12,23H,13-14H2,1-2H3,(H2,25,26,27)
• InChIKey: WEXUCQYXMMLKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methoxy-3-[(methylamino)methyl]phenyl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-{4-methoxy-3-[(methylamino)methyl]phenyl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-{4-methoxy-3-[(methylamino)methyl]phenyl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.047803
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0210015
• LogD (pH = 7.4): 1.1251982
• Log P: 2.8437366
• 摩尔折射率: 112.7506 cm^3
• 极化性: 44.3777 Å^3
• 极化表面积: 74.86 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: 4
• 质子供体: 3
• Log P: 2.36
• LOG S: -1.63
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 7