N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 558379
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C14H19N5O/c1-5-19-12(7-11(4)18-19)14(20)15-8-13-16-9(2)6-10(3)17-13/h6-7H,5,8H2,1-4H3,(H,15,20)
• InChIKey: GIZGZIGITPMAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.15707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42211038
• LogD (pH = 7.4): 0.4225225
• Log P: 0.4225278
• 摩尔折射率: 88.1247 cm^3
• 极化性: 28.533049 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -4.65
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3