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

• ChemBase编号: 339723
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c1(c2c(N3CCCC3)nccn2)c2c(nc(c1)NCc1ccncc1)[nH]cc2
• Canonical SMILES: C1CCN(C1)c1nccnc1c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H21N7/c1-2-12-28(11-1)21-19(23-9-10-25-21)17-13-18(27-20-16(17)5-8-24-20)26-14-15-3-6-22-7-4-15/h3-10,13H,1-2,11-12,14H2,(H2,24,26,27)
• InChIKey: CXNDKIHTHRYGIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.798844
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3230433
• LogD (pH = 7.4): 2.4992957
• Log P: 2.5018635
• 摩尔折射率: 110.6367 cm^3
• 极化性: 42.609493 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: 2.3
• LOG S: -2.57
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5