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

• ChemBase编号: 314435
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(N2CCCC2)cnn1)NCc1ncccc1
• Canonical SMILES: C1CCN(C1)c1cnnc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H21N7/c1-2-7-22-15(5-1)13-24-20-12-18(17-6-8-23-21(17)26-20)19-11-16(14-25-27-19)28-9-3-4-10-28/h1-2,5-8,11-12,14H,3-4,9-10,13H2,(H2,23,24,26)
• InChIKey: XUKZGEGZGJYVMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.813565
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8458395
• LogD (pH = 7.4): 2.2192628
• Log P: 2.2267804
• 摩尔折射率: 111.8212 cm^3
• 极化性: 42.615833 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.61
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5