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

• ChemBase编号: 707667
• 分子式: C21H18N6
• 平均质量: 354.40782
• 单一同位素质量: 354.15929461
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(n(nc2)C)cc1)NCc1cnccc1
• Canonical SMILES: Cn1ncc2c1ccc(c2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H18N6/c1-27-19-5-4-15(9-16(19)13-25-27)18-10-20(26-21-17(18)6-8-23-21)24-12-14-3-2-7-22-11-14/h2-11,13H,12H2,1H3,(H2,23,24,26)
• InChIKey: QRXWYVGIIPSAER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.046344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2012076
• LogD (pH = 7.4): 2.8704832
• Log P: 2.889797
• 摩尔折射率: 118.2705 cm^3
• 极化性: 42.77315 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 2.96
• LOG S: -4.12
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4