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

• ChemBase编号: 542129
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: C(=O)(c1cnc(nc1)CC)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C14H19N5O/c1-4-13-15-7-11(8-16-13)14(20)17-9(2)5-12-6-10(3)18-19-12/h6-9H,4-5H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: ZBYRATVAQGRHQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2975855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80850047
• LogD (pH = 7.4): 0.809821
• Log P: 0.80983835
• 摩尔折射率: 78.0019 cm^3
• 极化性: 28.685545 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 0.9
• LOG S: -1.96
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5