N-ethyl-2-methyl-7-oxo-N-(pyridin-4-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 663454
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n12c(=O)c(C(=O)N(Cc3ccncc3)CC)c[nH]c1cc(n2)C
• Canonical SMILES: CCN(C(=O)c1c[nH]c2n(c1=O)nc(c2)C)Cc1ccncc1
• InChI: InChI=1S/C16H17N5O2/c1-3-20(10-12-4-6-17-7-5-12)15(22)13-9-18-14-8-11(2)19-21(14)16(13)23/h4-9,18H,3,10H2,1-2H3
• InChIKey: KWCBSPNAZAWSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-7-oxo-N-(pyridin-4-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-7-oxo-N-(pyridin-4-ylmethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-ethyl-2-methyl-7-oxo-N-(pyridin-4-ylmethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.881535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21859537
• LogD (pH = 7.4): 0.32644227
• Log P: 0.32819796
• 摩尔折射率: 86.3126 cm^3
• 极化性: 31.935894 Å^3
• 极化表面积: 80.12 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: -0.74
• LOG S: -0.85
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4