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

• ChemBase编号: 683312
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nn2c(c1)CN(c1c3c(ccn1)cccc3)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)c1nccc2c1cccc2)C
• InChI: InChI=1S/C20H24N6O/c1-24(2)10-9-22-20(27)18-13-16-14-25(11-12-26(16)23-18)19-17-6-4-3-5-15(17)7-8-21-19/h3-8,13H,9-12,14H2,1-2H3,(H,22,27)
• InChIKey: TWGPSGWKHMWCOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0880444
• LogD (pH = 7.4): 0.61675435
• Log P: 1.827172
• 摩尔折射率: 118.1401 cm^3
• 极化性: 40.92363 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: 0.08
• LOG S: -3.24
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5