4-{5-[(dimethylamino)methyl]pyridin-2-yl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 469286
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(CN(C)C)cc1)NCc1cnccc1
• Canonical SMILES: CN(Cc1ccc(nc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C21H22N6/c1-27(2)14-16-5-6-19(24-13-16)18-10-20(26-21-17(18)7-9-23-21)25-12-15-4-3-8-22-11-15/h3-11,13H,12,14H2,1-2H3,(H2,23,25,26)
• InChIKey: IPXXUWPCZFZRMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(dimethylamino)methyl]pyridin-2-yl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-{5-[(dimethylamino)methyl]pyridin-2-yl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-{5-[(dimethylamino)methyl]pyridin-2-yl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.841191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35387024
• LogD (pH = 7.4): 1.6403729
• Log P: 2.5526338
• 摩尔折射率: 109.0532 cm^3
• 极化性: 42.820976 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -0.92
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6