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

• ChemBase编号: 843242
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(NC(=O)C)CC1)C
• Canonical SMILES: CC(=O)NC1CCN(C1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C15H21N5O/c1-9-7-14(19-6-5-13(8-19)17-12(4)21)20-15(16-9)10(2)11(3)18-20/h7,13H,5-6,8H2,1-4H3,(H,17,21)
• InChIKey: IWGDCJFLOOMSFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.35556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59621257
• LogD (pH = 7.4): 0.59652984
• Log P: 0.5965339
• 摩尔折射率: 91.6399 cm^3
• 极化性: 30.35188 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.49
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 2