2-ethyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 620750
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: C(=O)(c1cnc(nc1)CC)N(CCc1c[nH]nc1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C13H17N5O/c1-3-12-14-8-11(9-15-12)13(19)18(2)5-4-10-6-16-17-7-10/h6-9H,3-5H2,1-2H3,(H,16,17)
• InChIKey: YDODZXWIYGZWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75966626
• LogD (pH = 7.4): 0.7598175
• Log P: 0.7598195
• 摩尔折射率: 73.9004 cm^3
• 极化性: 26.92776 Å^3
• 极化表面积: 74.77 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: -0.47
• LOG S: -2.0
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5