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

• ChemBase编号: 757341
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: c1(nn2c(c1)CN(C(=O)CC1OCCNC1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cc2n(n1)CCN(C2)C(=O)CC1OCCNC1)C
• InChI: InChI=1S/C17H28N6O3/c1-21(2)5-3-19-17(25)15-9-13-12-22(6-7-23(13)20-15)16(24)10-14-11-18-4-8-26-14/h9,14,18H,3-8,10-12H2,1-2H3,(H,19,25)
• InChIKey: MWCWDKWAAIZMFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0444355
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.2710333
• LogD (pH = 7.4): -3.8336198
• Log P: -1.6165857
• 摩尔折射率: 108.8844 cm^3
• 极化性: 37.4703 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -3.33
• LOG S: -0.32
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6