N-[2-(dimethylamino)ethyl]-5-(quinolin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 512454
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nn2c(c1)CN(c1nc3c(cc1)cccc3)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C20H24N6O/c1-24(2)10-9-21-20(27)18-13-16-14-25(11-12-26(16)23-18)19-8-7-15-5-3-4-6-17(15)22-19/h3-8,13H,9-12,14H2,1-2H3,(H,21,27)
• InChIKey: CGHFGOQKIFNZJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(quinolin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(quinolin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-quinolin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.044565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0789006
• LogD (pH = 7.4): 1.0653523
• Log P: 2.2130225
• 摩尔折射率: 117.7681 cm^3
• 极化性: 40.927277 Å^3
• 极化表面积: 66.29 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: 1
• Log P: -0.94
• LOG S: -2.36
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5