1-[(5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea

• ChemBase编号: 773867
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cnc(nc1)SCC)CC2
• Canonical SMILES: CCSc1ncc(cn1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C17H25N7OS/c1-4-26-16-18-8-13(9-19-16)11-23-5-6-24-15(12-23)7-14(21-24)10-20-17(25)22(2)3/h7-9H,4-6,10-12H2,1-3H3,(H,20,25)
• InChIKey: ARARYCZXPOQPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
• IUPAC传统名: 1-[(5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
• 别名: N'-[(5-{[2-(ethylthio)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.507563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7717377
• LogD (pH = 7.4): 0.48461276
• Log P: 0.5918683
• 摩尔折射率: 116.0573 cm^3
• 极化性: 39.50552 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.87
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6