2,4-dimethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 614511
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1(ncc(c1)CNC(=O)c1c(nc(nc1)C)C)C(C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C14H19N5O/c1-9(2)19-8-12(6-17-19)5-16-14(20)13-7-15-11(4)18-10(13)3/h6-9H,5H2,1-4H3,(H,16,20)
• InChIKey: COWAGDLDJCWVGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.479914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59722745
• LogD (pH = 7.4): 0.59755194
• Log P: 0.5975564
• 摩尔折射率: 88.5967 cm^3
• 极化性: 28.607355 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.97
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4