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

• ChemBase编号: 358214
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(nn2c(c1)CN(C(=O)c1nccnc1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cnccn1)C
• InChI: InChI=1S/C16H21N7O2/c1-21(2)6-5-19-15(24)13-9-12-11-22(7-8-23(12)20-13)16(25)14-10-17-3-4-18-14/h3-4,9-10H,5-8,11H2,1-2H3,(H,19,24)
• InChIKey: GEZUQDHPCGSQRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044398
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.286387
• LogD (pH = 7.4): -2.537803
• Log P: -1.3986357
• 摩尔折射率: 103.2907 cm^3
• 极化性: 34.377846 Å^3
• 极化表面积: 96.25 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: 6
• 质子供体: 1
• Log P: -3.08
• LOG S: -0.38
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5