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

• ChemBase编号: 583761
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c12nc(cc(c1cc[nH]2)c1nnc(cc1)C)NCc1ncccc1
• Canonical SMILES: Cc1ccc(nn1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H16N6/c1-12-5-6-16(24-23-12)15-10-17(22-18-14(15)7-9-20-18)21-11-13-4-2-3-8-19-13/h2-10H,11H2,1H3,(H2,20,21,22)
• InChIKey: HRFMHDUFHDVPTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.815597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7557756
• LogD (pH = 7.4): 1.8430804
• Log P: 1.8443092
• 摩尔折射率: 94.4431 cm^3
• 极化性: 36.617317 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -0.95
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4