N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,2,4-trimethylpyrimidine-5-carboxamide

• ChemBase编号: 853621
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(CN(C(=O)c2c(nc(nc2)C)C)C)c([nH]nc1C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H19N5O/c1-8-12(6-15-11(4)16-8)14(20)19(5)7-13-9(2)17-18-10(13)3/h6H,7H2,1-5H3,(H,17,18)
• InChIKey: DNLZKJXBJFFJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,2,4-trimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,2,4-trimethylpyrimidine-5-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,2,4-trimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.042655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39145842
• LogD (pH = 7.4): 0.39449188
• Log P: 0.39453068
• 摩尔折射率: 78.8512 cm^3
• 极化性: 28.53121 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.16
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3