2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 842941
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(CC(=O)NC(C)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)CC(=O)NC(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H30N6O/c1-6-16-11-18(25-19(21-16)14(4)15(5)22-25)24-9-7-23(8-10-24)12-17(26)20-13(2)3/h11,13H,6-10,12H2,1-5H3,(H,20,26)
• InChIKey: OYGZTJXILOPMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-N-isopropylacetamide
• 别名: 2-[4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-N-isopropylacetamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.8124532
• Log P: 1.8422244
• 摩尔折射率: 114.3276 cm^3
• 极化性: 39.232346 Å^3
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.943817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0207654

Provided by Chembridge

• Log P: 2.79
• LOG S: -4.2
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1