N,N-dimethyl-2-{[2-(pyrimidin-2-ylsulfanyl)acetamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 539587
• 分子式: C16H21N7O2S
• 平均质量: 375.44864
• 单一同位素质量: 375.14774395
• SMILES: c12n(nc(c1)CNC(=O)CSc1ncccn1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CSc1ncccn1)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C16H21N7O2S/c1-21(2)16(25)22-6-7-23-13(10-22)8-12(20-23)9-19-14(24)11-26-15-17-4-3-5-18-15/h3-5,8H,6-7,9-11H2,1-2H3,(H,19,24)
• InChIKey: DMGNUNFEQULVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-(pyrimidin-2-ylsulfanyl)acetamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[2-(pyrimidin-2-ylsulfanyl)acetamido]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(pyrimidin-2-ylthio)acetyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.220503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79559165
• LogD (pH = 7.4): -0.7955013
• Log P: -0.79549956
• 摩尔折射率: 110.5646 cm^3
• 极化性: 37.48603 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: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.63
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5