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

• ChemBase编号: 364882
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(CC(=O)NC(C)C)CC1)C
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)c1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C18H28N6O/c1-12(2)19-16(25)11-22-6-8-23(9-7-22)17-10-13(3)20-18-14(4)15(5)21-24(17)18/h10,12H,6-9,11H2,1-5H3,(H,19,25)
• InChIKey: CKYLZMXRKFRADR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.947749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31664056
• LogD (pH = 7.4): 1.111636
• Log P: 1.1416886
• 摩尔折射率: 109.7007 cm^3
• 极化性: 37.393707 Å^3
• 极化表面积: 65.77 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: 1
• Log P: 2.26
• LOG S: -3.64
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 4