N-{4-[2-(2-ethylpyrimidin-5-yl)-1H-imidazol-1-yl]-2-methylphenyl}butanamide

• ChemBase编号: 666019
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n(c2cc(c(NC(=O)CCC)cc2)C)ccn1)c1cnc(nc1)CC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1C)n1ccnc1c1cnc(nc1)CC
• InChI: InChI=1S/C20H23N5O/c1-4-6-19(26)24-17-8-7-16(11-14(17)3)25-10-9-21-20(25)15-12-22-18(5-2)23-13-15/h7-13H,4-6H2,1-3H3,(H,24,26)
• InChIKey: FYTHYHGHAIGUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(2-ethylpyrimidin-5-yl)-1H-imidazol-1-yl]-2-methylphenyl}butanamide
• IUPAC传统名: N-{4-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]-2-methylphenyl}butanamide
• 别名: N-{4-[2-(2-ethylpyrimidin-5-yl)-1H-imidazol-1-yl]-2-methylphenyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.915481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.639332
• LogD (pH = 7.4): 3.881021
• Log P: 3.8854005
• 摩尔折射率: 124.1557 cm^3
• 极化性: 39.840588 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.83
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6