N-{[5-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

• ChemBase编号: 550411
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1scc(c1)CN(C)C)CC2
• Canonical SMILES: CN(Cc1csc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)C)C
• InChI: InChI=1S/C17H25N5OS/c1-13(23)18-8-15-7-16-10-21(4-5-22(16)19-15)11-17-6-14(12-24-17)9-20(2)3/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,23)
• InChIKey: JEORGZJJAYPSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: N-{[5-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: N-{[5-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.052273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7361717
• LogD (pH = 7.4): -0.27922922
• Log P: 0.695817
• 摩尔折射率: 108.8528 cm^3
• 极化性: 37.245945 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.33
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6