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

• ChemBase编号: 781735
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(NC(=O)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCC(C2)NC(=O)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H23N5O/c1-5-13-8-15(20-7-6-14(9-20)17-12(4)22)21-16(18-13)10(2)11(3)19-21/h8,14H,5-7,9H2,1-4H3,(H,17,22)
• InChIKey: MMVSBGPGMFDLDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2967546
• LogD (pH = 7.4): 1.2970657
• Log P: 1.2970697
• 摩尔折射率: 96.2668 cm^3
• 极化性: 32.188274 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.06
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3