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

• ChemBase编号: 592367
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cnc(nc1)N(C)C)CC2
• Canonical SMILES: CN(C(=O)NCc1cc2n(n1)CCN(C2)Cc1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C17H26N8O/c1-22(2)16-18-8-13(9-19-16)11-24-5-6-25-15(12-24)7-14(21-25)10-20-17(26)23(3)4/h7-9H,5-6,10-12H2,1-4H3,(H,20,26)
• InChIKey: SVAGIRTYFLKVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[2-(dimethylamino)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-(dimethylamino)pyrimidin-5-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
• 别名: N'-[(5-{[2-(dimethylamino)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: 14.560779
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6035067
• LogD (pH = 7.4): -0.30279347
• Log P: -0.18133502
• 摩尔折射率: 112.9292 cm^3
• 极化性: 37.576138 Å^3
• 极化表面积: 82.42 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: -0.91
• LOG S: -2.35
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 5