N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 730304
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NC1CC(=O)N(C1)C1CCCCCC1)C
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C20H27N5O2/c1-13-9-18-22-17(10-14(2)25(18)23-13)20(27)21-15-11-19(26)24(12-15)16-7-5-3-4-6-8-16/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,21,27)
• InChIKey: PGYGVNKDPYGCNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.252559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9313675
• LogD (pH = 7.4): 1.9315553
• Log P: 1.9315577
• 摩尔折射率: 112.8339 cm^3
• 极化性: 38.78808 Å^3
• 极化表面积: 79.6 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.71
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3