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

• ChemBase编号: 841150
• 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)c1nnc(N2CCCC2)cc1)NCc1ccncc1
• Canonical SMILES: C1CCN(C1)c1ccc(nn1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H21N7/c1-2-12-28(11-1)20-4-3-18(26-27-20)17-13-19(25-21-16(17)7-10-23-21)24-14-15-5-8-22-9-6-15/h3-10,13H,1-2,11-12,14H2,(H2,23,24,25)
• InChIKey: PTWRJYYOLLKWQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.817276
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.505863
• LogD (pH = 7.4): 2.7363281
• Log P: 2.739766
• 摩尔折射率: 112.6569 cm^3
• 极化性: 42.614304 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: 1.55
• LOG S: -1.93
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5