2-ethyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]pyrimidine-5-carboxamide

• ChemBase编号: 588787
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)Nc1ccnn1C(C(C)C)C
• InChI: InChI=1S/C15H21N5O/c1-5-13-16-8-12(9-17-13)15(21)19-14-6-7-18-20(14)11(4)10(2)3/h6-11H,5H2,1-4H3,(H,19,21)
• InChIKey: JWPHMQFWSFYACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]pyrimidine-5-carboxamide
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-ethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3805485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2154462
• LogD (pH = 7.4): 2.2155206
• Log P: 2.2155259
• 摩尔折射率: 93.8268 cm^3
• 极化性: 30.703316 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.07
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5