2-{4-[2-amino-6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 568046
• 分子式: C17H31N7O
• 平均质量: 349.47434
• 单一同位素质量: 349.25900865
• SMILES: n1c(cc(nc1N)N(CC)CC)N1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CCN(c1cc(nc(n1)N)N1CCN(CC1)CC(=O)NC(C)C)CC
• InChI: InChI=1S/C17H31N7O/c1-5-23(6-2)14-11-15(21-17(18)20-14)24-9-7-22(8-10-24)12-16(25)19-13(3)4/h11,13H,5-10,12H2,1-4H3,(H,19,25)(H2,18,20,21)
• InChIKey: UAFWGJGMCFXNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-amino-6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{4-[2-amino-6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl}-N-isopropylacetamide
• 别名: 2-{4-[2-amino-6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl}-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.942053
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.18759447
• LogD (pH = 7.4): 1.4466457
• Log P: 1.5334336
• 摩尔折射率: 104.3711 cm^3
• 极化性: 37.90632 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.25
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7