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

• ChemBase编号: 648986
• 分子式: C15H22N8OS
• 平均质量: 362.45318
• 单一同位素质量: 362.16372836
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCN(c1nc(nc(c1)N)SC)C2
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C15H22N8OS/c1-21(2)15(24)17-8-10-6-11-9-22(4-5-23(11)20-10)13-7-12(16)18-14(19-13)25-3/h6-7H,4-5,8-9H2,1-3H3,(H,17,24)(H2,16,18,19)
• InChIKey: XYXQGOMJKIECJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.181958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.82933456
• LogD (pH = 7.4): 0.51402223
• Log P: 0.86547446
• 摩尔折射率: 112.4728 cm^3
• 极化性: 36.61077 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.13
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 4